(2S)-2-(4-chloro-2-oxopyrrolidin-1-yl)butanoic acid

C8H12ClNO3 — CID 168686963

IUPAC(2S)-2-(4-chloro-2-oxopyrrolidin-1-yl)butanoic acid
SMILESCC[C@@H](C(=O)O)N1CC(Cl)CC1=O
InChIInChI=1S/C8H12ClNO3/c1-2-6(8(12)13)10-4-5(9)3-7(10)11/h5-6H,2-4H2,1H3,(H,12,13)/t5?,6-/m0/s1
InChIKeyZQTUPZMXAQTTIT-GDVGLLTNSA-N
MW205.64 g/mol
LogP0.69
Rot. Bonds3

About (2S)-2-(4-chloro-2-oxopyrrolidin-1-yl)butanoic acid

(2S)-2-(4-chloro-2-oxopyrrolidin-1-yl)butanoic acid (PubChem CID 168686963) has the molecular formula C8H12ClNO3 and a molecular weight of 205.64 g/mol. Its IUPAC name is (2S)-2-(4-chloro-2-oxopyrrolidin-1-yl)butanoic acid.

Molecular Properties

Compound Name(2S)-2-(4-chloro-2-oxopyrrolidin-1-yl)butanoic acid
PubChem CID168686963
Molecular FormulaC8H12ClNO3
Molecular Weight205.64 g/mol
Exact Mass205.05
IUPAC Name(2S)-2-(4-chloro-2-oxopyrrolidin-1-yl)butanoic acid
SMILESCC[C@@H](C(=O)O)N1CC(Cl)CC1=O
InChIInChI=1S/C8H12ClNO3/c1-2-6(8(12)13)10-4-5(9)3-7(10)11/h5-6H,2-4H2,1H3,(H,12,13)/t5?,6-/m0/s1
InChIKeyZQTUPZMXAQTTIT-GDVGLLTNSA-N
XLogP0.69
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.64
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chloro-2-oxopyrrolidin-1-yl)hexanoic acid
CID 168686944
(2S)-2-[(4S)-2-oxo-4-propylpyrrolidin-1-yl]butanoic acid
CID 67365791
(2S)-2-[(4R)-2-oxo-4-propylpyrrolidin-1-yl]butanoic acid
CID 59650074
(2S)-2-[(4S)-4-(2,2-difluoroethenyl)-2-oxopyrrolidin-1-yl]butanoic acid
CID 59650078
2-[4-(2-methylprop-1-enyl)-2-oxopyrrolidin-1-yl]butanoic acid
CID 22387223
(2S)-2-(4-chloro-2-oxopyrrolidin-1-yl)-3-phenylmethoxypropanoic acid
CID 168687132
(2R)-2-(4-chloro-2-oxopyrrolidin-1-yl)-3-methyl-3-sulfanylbutanoic acid
CID 168686833
4-chloro-1-octan-2-ylpyrrolidin-2-one
CID 168686949
2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]octanoic acid
CID 168506628
2-(4-hydroxy-2-oxopyrrolidin-1-yl)octanoic acid
CID 168701551
(2R)-2-(4-hydroxy-2-oxopyrrolidin-1-yl)-3-sulfanylpropanoic acid
CID 168701722
(2R)-2-bromobutanoic acid;(2S)-2-[(4R)-2-oxo-4-propylpyrrolidin-1-yl]butanoic acid;(4R)-4-propylpyrrolidin-2-one
CID 157137050

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-chloro-2-oxopyrrolidin-1-yl)butanoic acid?
The IUPAC name of (2S)-2-(4-chloro-2-oxopyrrolidin-1-yl)butanoic acid (CID 168686963) is (2S)-2-(4-chloro-2-oxopyrrolidin-1-yl)butanoic acid.
What is the SMILES notation for (2S)-2-(4-chloro-2-oxopyrrolidin-1-yl)butanoic acid?
The canonical SMILES for (2S)-2-(4-chloro-2-oxopyrrolidin-1-yl)butanoic acid is CC[C@@H](C(=O)O)N1CC(Cl)CC1=O.
What is the InChIKey of (2S)-2-(4-chloro-2-oxopyrrolidin-1-yl)butanoic acid?
The InChIKey is ZQTUPZMXAQTTIT-GDVGLLTNSA-N. The full InChI is InChI=1S/C8H12ClNO3/c1-2-6(8(12)13)10-4-5(9)3-7(10)11/h5-6H,2-4H2,1H3,(H,12,13)/t5?,6-/m0/s1.
What are the key properties of (2S)-2-(4-chloro-2-oxopyrrolidin-1-yl)butanoic acid?
(2S)-2-(4-chloro-2-oxopyrrolidin-1-yl)butanoic acid has a molecular weight of 205.64 g/mol, XLogP of 0.69, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-chloro-2-oxopyrrolidin-1-yl)butanoic acid is sourced from PubChem (CID 168686963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).