CAS 2628280-48-6

1 2D Structure

CAS 2628280-48-6

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S)-2-amino-3-[(3S)-2-oxopyrrolidin-3-yl]propanamide;hydrochloride

2.1.2 InChI

InChI=1S/C7H13N3O2.ClH/c8-5(6(9)11)3-4-1-2-10-7(4)12;/h4-5H,1-3,8H2,(H2,9,11)(H,10,12);1H/t4-,5-;/m0./s1

2.1.3 InChI Key

XMKRXOFRYITIKH-FHAQVOQBSA-N

2.1.4 Canonical SMILES

C1CNC(=O)C1CC(C(=O)N)N.Cl

2.1.5 Isomeric SMILES

C1CNC(=O)[C@@H]1C[C@@H](C(=O)N)N.Cl

2.2 Other Identifiers

2.2.1 UNII

LPM7GSN5KN

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Lpm7gsn5kn

2. 2628280-48-6

3. (2s)-2-amino-3-[(3s)-2-oxopyrrolidin-3-yl]propanamide Hydrochloride

4. 3-pyrrolidinepropanamide, Alpha-amino-2-oxo-, Hydrochloride (1:1), (alphas,3s)-

5. (2s)-2-amino-3-((3s)-2-oxopyrrolidin-3-yl)propanamide Hydrochloride

6. Unii-lpm7gsn5kn

7. At31700

8. Cs-0372248

2.4 Create Date

2021-12-15

3 Chemical and Physical Properties

Molecular Formula	C₇H₁₄ClN₃O₂
Molecular Weight	207.66 g/mol
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Exact Mass	207.0774544 g/mol
Monoisotopic Mass	207.0774544 g/mol
Topological Polar Surface Area	98.2 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	205
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

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