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CAS 83863-71-2

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Chemistry

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Also known as: 83863-71-2, Ethyl (3s,4r)-4-amino-3-methoxypiperidine-1-carboxylate;hydrochloride, 1-piperidinecarboxylicacid, 4-amino-3-methoxy-, ethyl ester, hydrochloride (1:1), (3r,4s)-rel-, Einecs 281-137-5, Dtxsid40232762

Molecular Formula

C₉H₁₉ClN₂O₃

Molecular Weight

238.71 g/mol

InChI Key

JUIQWDFWJKAYQH-WLYNEOFISA-N

1 2D Structure

CAS 83863-71-2

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

ethyl (3S,4R)-4-amino-3-methoxypiperidine-1-carboxylate;hydrochloride

2.1.2 InChI

InChI=1S/C9H18N2O3.ClH/c1-3-14-9(12)11-5-4-7(10)8(6-11)13-2;/h7-8H,3-6,10H2,1-2H3;1H/t7-,8+;/m1./s1

2.1.3 InChI Key

JUIQWDFWJKAYQH-WLYNEOFISA-N

2.1.4 Canonical SMILES

CCOC(=O)N1CCC(C(C1)OC)N.Cl

2.1.5 Isomeric SMILES

CCOC(=O)N1CC[C@H]([C@H](C1)OC)N.Cl

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 83863-71-2

2. Ethyl (3s,4r)-4-amino-3-methoxypiperidine-1-carboxylate;hydrochloride

3. 1-piperidinecarboxylicacid, 4-amino-3-methoxy-, Ethyl Ester, Hydrochloride (1:1), (3r,4s)-rel-

4. Einecs 281-137-5

5. Dtxsid40232762

2.3 Create Date

2009-08-20

3 Chemical and Physical Properties

Molecular Formula	C₉H₁₉ClN₂O₃
Molecular Weight	238.71 g/mol
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Exact Mass	238.1084202 g/mol
Monoisotopic Mass	238.1084202 g/mol
Topological Polar Surface Area	64.8 Å²
Heavy Atom Count	15
Formal Charge	0
Complexity	199
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2