(2R)-2-(4-chloro-2-oxopyrrolidin-1-yl)-3-methyl-3-sulfanylbutanoic acid

C9H14ClNO3S — CID 168686833

IUPAC(2R)-2-(4-chloro-2-oxopyrrolidin-1-yl)-3-methyl-3-sulfanylbutanoic acid
SMILESCC(C)(S)[C@@H](C(=O)O)N1CC(Cl)CC1=O
InChIInChI=1S/C9H14ClNO3S/c1-9(2,15)7(8(13)14)11-4-5(10)3-6(11)12/h5,7,15H,3-4H2,1-2H3,(H,13,14)/t5?,7-/m1/s1
InChIKeyHFRQNDJSUNHBOU-NQPNHJOESA-N
MW251.73 g/mol
LogP0.99
Rot. Bonds3

About (2R)-2-(4-chloro-2-oxopyrrolidin-1-yl)-3-methyl-3-sulfanylbutanoic acid

(2R)-2-(4-chloro-2-oxopyrrolidin-1-yl)-3-methyl-3-sulfanylbutanoic acid (PubChem CID 168686833) has the molecular formula C9H14ClNO3S and a molecular weight of 251.73 g/mol. Its IUPAC name is (2R)-2-(4-chloro-2-oxopyrrolidin-1-yl)-3-methyl-3-sulfanylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-(4-chloro-2-oxopyrrolidin-1-yl)-3-methyl-3-sulfanylbutanoic acid
PubChem CID168686833
Molecular FormulaC9H14ClNO3S
Molecular Weight251.73 g/mol
Exact Mass251.04
IUPAC Name(2R)-2-(4-chloro-2-oxopyrrolidin-1-yl)-3-methyl-3-sulfanylbutanoic acid
SMILESCC(C)(S)[C@@H](C(=O)O)N1CC(Cl)CC1=O
InChIInChI=1S/C9H14ClNO3S/c1-9(2,15)7(8(13)14)11-4-5(10)3-6(11)12/h5,7,15H,3-4H2,1-2H3,(H,13,14)/t5?,7-/m1/s1
InChIKeyHFRQNDJSUNHBOU-NQPNHJOESA-N
XLogP0.99
TPSA57.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.73
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-3-methyl-3-sulfanylbutanoic acid
CID 168658757
(2R)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-3-methyl-3-sulfanylbutanoic acid
CID 168674696
(2S)-2-(4-chloro-2-oxopyrrolidin-1-yl)butanoic acid
CID 168686963
(2R)-2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-3,3-dimethylbutanoic acid
CID 168658755
2-(4-chloro-2-oxopyrrolidin-1-yl)hexanoic acid
CID 168686944
2-(4-chloro-2-oxopyrrolidin-1-yl)-2-(2-methylphenyl)acetic acid
CID 168687004
1-[1-(4-tert-butylphenyl)ethyl]-4-chloropyrrolidin-2-one
CID 168686900
2-(4-tert-butyl-2-oxopyrrolidin-1-yl)-2-fluoroacetic acid
CID 104511235
4-chloro-1-octan-2-ylpyrrolidin-2-one
CID 168686949
(2S)-2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 168503167
(2S)-2-(4-chloro-2-oxopyrrolidin-1-yl)-3-phenylmethoxypropanoic acid
CID 168687132
4-chloro-1-[3-hydroxy-1-(4-methylphenyl)propyl]pyrrolidin-2-one
CID 168687009

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-chloro-2-oxopyrrolidin-1-yl)-3-methyl-3-sulfanylbutanoic acid?
The IUPAC name of (2R)-2-(4-chloro-2-oxopyrrolidin-1-yl)-3-methyl-3-sulfanylbutanoic acid (CID 168686833) is (2R)-2-(4-chloro-2-oxopyrrolidin-1-yl)-3-methyl-3-sulfanylbutanoic acid.
What is the SMILES notation for (2R)-2-(4-chloro-2-oxopyrrolidin-1-yl)-3-methyl-3-sulfanylbutanoic acid?
The canonical SMILES for (2R)-2-(4-chloro-2-oxopyrrolidin-1-yl)-3-methyl-3-sulfanylbutanoic acid is CC(C)(S)[C@@H](C(=O)O)N1CC(Cl)CC1=O.
What is the InChIKey of (2R)-2-(4-chloro-2-oxopyrrolidin-1-yl)-3-methyl-3-sulfanylbutanoic acid?
The InChIKey is HFRQNDJSUNHBOU-NQPNHJOESA-N. The full InChI is InChI=1S/C9H14ClNO3S/c1-9(2,15)7(8(13)14)11-4-5(10)3-6(11)12/h5,7,15H,3-4H2,1-2H3,(H,13,14)/t5?,7-/m1/s1.
What are the key properties of (2R)-2-(4-chloro-2-oxopyrrolidin-1-yl)-3-methyl-3-sulfanylbutanoic acid?
(2R)-2-(4-chloro-2-oxopyrrolidin-1-yl)-3-methyl-3-sulfanylbutanoic acid has a molecular weight of 251.73 g/mol, XLogP of 0.99, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-chloro-2-oxopyrrolidin-1-yl)-3-methyl-3-sulfanylbutanoic acid is sourced from PubChem (CID 168686833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).