(3S)-3-(2-amino-4-chloro-3-oxobutyl)pyrrolidin-2-one

C8H13ClN2O2 — CID 143139104

IUPAC(3S)-3-(2-amino-4-chloro-3-oxobutyl)pyrrolidin-2-one
SMILESNC(C[C@@H]1CCNC1=O)C(=O)CCl
InChIInChI=1S/C8H13ClN2O2/c9-4-7(12)6(10)3-5-1-2-11-8(5)13/h5-6H,1-4,10H2,(H,11,13)/t5-,6?/m0/s1
InChIKeySZRUTPQIPWMIRX-ZBHICJROSA-N
MW204.66 g/mol
LogP-0.35
Rot. Bonds4

About (3S)-3-(2-amino-4-chloro-3-oxobutyl)pyrrolidin-2-one

(3S)-3-(2-amino-4-chloro-3-oxobutyl)pyrrolidin-2-one (PubChem CID 143139104) has the molecular formula C8H13ClN2O2 and a molecular weight of 204.66 g/mol. Its IUPAC name is (3S)-3-(2-amino-4-chloro-3-oxobutyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(3S)-3-(2-amino-4-chloro-3-oxobutyl)pyrrolidin-2-one
PubChem CID143139104
Molecular FormulaC8H13ClN2O2
Molecular Weight204.66 g/mol
Exact Mass204.07
IUPAC Name(3S)-3-(2-amino-4-chloro-3-oxobutyl)pyrrolidin-2-one
SMILESNC(C[C@@H]1CCNC1=O)C(=O)CCl
InChIInChI=1S/C8H13ClN2O2/c9-4-7(12)6(10)3-5-1-2-11-8(5)13/h5-6H,1-4,10H2,(H,11,13)/t5-,6?/m0/s1
InChIKeySZRUTPQIPWMIRX-ZBHICJROSA-N
XLogP-0.35
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.66
LogP ≤ 5-0.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-amino-3-(2-oxopyrrolidin-3-yl)propanamide
CID 166112267
[4-chloro-3-oxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]carbamic acid
CID 166744904
2-amino-3-(2-oxopyrrolidin-3-yl)propanamide;prop-1-ene
CID 166112266
(3S)-3-[(2S)-2-amino-3-oxo-4-(trifluoromethoxy)butyl]pyrrolidin-2-one;hydrochloride
CID 166170193
methanesulfonic acid;methyl (2S)-2-amino-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate
CID 163323578
2-amino-3-(2-oxopiperidin-3-yl)propanoic acid
CID 22247801
3-(2-aminopropyl)pyrrolidin-2-one
CID 82651299
(2S)-2-amino-N-[(2S)-4-chloro-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-3-cyclopropylpropanamide
CID 170431086
(3S)-3-[2-amino-3-oxo-4-(2,3,5,6-tetrafluorophenoxy)butyl]pyrrolidin-2-one
CID 175537606
(3S)-3-(2-amino-4-diphenylphosphoryloxy-3-oxobutyl)pyrrolidin-2-one
CID 175537656
2-amino-N-[4-chloro-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-3-cyclopropylpropanamide;hydrochloride
CID 170431093
(3S)-3-[2-amino-3-oxo-4-(2,3,5,6-tetrafluorophenoxy)butyl]pyrrolidin-2-one;hydrochloride
CID 175537684

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(2-amino-4-chloro-3-oxobutyl)pyrrolidin-2-one?
The IUPAC name of (3S)-3-(2-amino-4-chloro-3-oxobutyl)pyrrolidin-2-one (CID 143139104) is (3S)-3-(2-amino-4-chloro-3-oxobutyl)pyrrolidin-2-one.
What is the SMILES notation for (3S)-3-(2-amino-4-chloro-3-oxobutyl)pyrrolidin-2-one?
The canonical SMILES for (3S)-3-(2-amino-4-chloro-3-oxobutyl)pyrrolidin-2-one is NC(C[C@@H]1CCNC1=O)C(=O)CCl.
What is the InChIKey of (3S)-3-(2-amino-4-chloro-3-oxobutyl)pyrrolidin-2-one?
The InChIKey is SZRUTPQIPWMIRX-ZBHICJROSA-N. The full InChI is InChI=1S/C8H13ClN2O2/c9-4-7(12)6(10)3-5-1-2-11-8(5)13/h5-6H,1-4,10H2,(H,11,13)/t5-,6?/m0/s1.
What are the key properties of (3S)-3-(2-amino-4-chloro-3-oxobutyl)pyrrolidin-2-one?
(3S)-3-(2-amino-4-chloro-3-oxobutyl)pyrrolidin-2-one has a molecular weight of 204.66 g/mol, XLogP of -0.35, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(2-amino-4-chloro-3-oxobutyl)pyrrolidin-2-one is sourced from PubChem (CID 143139104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).