AS03

Synopsis, Chemistry

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Also known as: 1272421-10-9, Tert-butyl (3r)-3-(2-hydroxyethyl)piperazine-1-carboxylate, Schembl12836933, Xac42110, Mfcd18633591, Zinc40443128

Molecular Formula

C₁₁H₂₂N₂O₃

Molecular Weight

230.30 g/mol

InChI Key

FPQSSQQQKLJLPA-SECBINFHSA-N

1 2D Structure

AS03

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

tert-butyl (3R)-3-(2-hydroxyethyl)piperazine-1-carboxylate

2.1.2 InChI

InChI=1S/C11H22N2O3/c1-11(2,3)16-10(15)13-6-5-12-9(8-13)4-7-14/h9,12,14H,4-8H2,1-3H3/t9-/m1/s1

2.1.3 InChI Key

FPQSSQQQKLJLPA-SECBINFHSA-N

2.1.4 Canonical SMILES

CC(C)(C)OC(=O)N1CCNC(C1)CCO

2.1.5 Isomeric SMILES

CC(C)(C)OC(=O)N1CCN[C@@H](C1)CCO

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 1272421-10-9

2. Tert-butyl (3r)-3-(2-hydroxyethyl)piperazine-1-carboxylate

3. Schembl12836933

4. Xac42110

5. Mfcd18633591

6. Zinc40443128

7. Akos027251181

8. As-39240

9. (r)-1-boc-3-(2-hydroxyethyl)piperazine

10. Cs-0079238

11. (r)-t-butyl 3-(2-hydroxyethyl)piperazine-1-carboxylate

12. Tert-butyl (r)-3-(2-hydroxyethyl)piperazine-1-carboxylate

13. (r)-tert-butyl3-(2-hydroxyethyl)piperazine-1-carboxylate

2.3 Create Date

2012-04-11

3 Chemical and Physical Properties

Molecular Formula	C₁₁H₂₂N₂O₃
Molecular Weight	230.30 g/mol
XLogP3	0.2
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	4
Exact Mass	230.16304257 g/mol
Monoisotopic Mass	230.16304257 g/mol
Topological Polar Surface Area	61.8 Å²
Heavy Atom Count	16
Formal Charge	0
Complexity	238
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1