(2R,3S)-2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-3-methylpentanoic acid

C11H18ClNO3 — CID 168506448

IUPAC(2R,3S)-2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](C(=O)O)N1CC(CCl)CC1=O
InChIInChI=1S/C11H18ClNO3/c1-3-7(2)10(11(15)16)13-6-8(5-12)4-9(13)14/h7-8,10H,3-6H2,1-2H3,(H,15,16)/t7-,8?,10+/m0/s1
InChIKeySAJNZTBKFJCKQS-HKJUDDBKSA-N
MW247.72 g/mol
LogP1.57
Rot. Bonds5

About (2R,3S)-2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-3-methylpentanoic acid

(2R,3S)-2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-3-methylpentanoic acid (PubChem CID 168506448) has the molecular formula C11H18ClNO3 and a molecular weight of 247.72 g/mol. Its IUPAC name is (2R,3S)-2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2R,3S)-2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-3-methylpentanoic acid
PubChem CID168506448
Molecular FormulaC11H18ClNO3
Molecular Weight247.72 g/mol
Exact Mass247.10
IUPAC Name(2R,3S)-2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](C(=O)O)N1CC(CCl)CC1=O
InChIInChI=1S/C11H18ClNO3/c1-3-7(2)10(11(15)16)13-6-8(5-12)4-9(13)14/h7-8,10H,3-6H2,1-2H3,(H,15,16)/t7-,8?,10+/m0/s1
InChIKeySAJNZTBKFJCKQS-HKJUDDBKSA-N
XLogP1.57
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.72
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2R,3S)-2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-3-methylpentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R,3S)-3-methyl-2-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]pentanoic acid
CID 168680118
2-(4-hydroxy-2-oxopyrrolidin-1-yl)-3-methylpentanoic acid
CID 168701417
(2S,3S)-3-methyl-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)pentanoic acid
CID 168707525
(2S,3S)-3-methyl-2-(2-oxo-4-sulfamoylpyrrolidin-1-yl)pentanoic acid
CID 168716361
2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]octanoic acid
CID 168506628
3-hydroxy-2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]butanoic acid
CID 168669110
2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-2-cyclopentylacetic acid
CID 168506710
(2S)-2-(4-amino-2-oxopyrrolidin-1-yl)-3-methylbutanoic acid
CID 168698750
(2R,3S)-2-(4-amino-2-oxopyrrolidin-1-yl)-3-hydroxybutanoic acid
CID 168698683
4-(chloromethyl)-1-[(2S)-1-hydroxy-4-methylpentan-2-yl]pyrrolidin-2-one
CID 168506526
(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

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-3-methylpentanoic acid?
The IUPAC name of (2R,3S)-2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-3-methylpentanoic acid (CID 168506448) is (2R,3S)-2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-3-methylpentanoic acid.
What is the SMILES notation for (2R,3S)-2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-3-methylpentanoic acid?
The canonical SMILES for (2R,3S)-2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-3-methylpentanoic acid is CC[C@H](C)[C@H](C(=O)O)N1CC(CCl)CC1=O.
What is the InChIKey of (2R,3S)-2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-3-methylpentanoic acid?
The InChIKey is SAJNZTBKFJCKQS-HKJUDDBKSA-N. The full InChI is InChI=1S/C11H18ClNO3/c1-3-7(2)10(11(15)16)13-6-8(5-12)4-9(13)14/h7-8,10H,3-6H2,1-2H3,(H,15,16)/t7-,8?,10+/m0/s1.
What are the key properties of (2R,3S)-2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-3-methylpentanoic acid?
(2R,3S)-2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-3-methylpentanoic acid has a molecular weight of 247.72 g/mol, XLogP of 1.57, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-3-methylpentanoic acid is sourced from PubChem (CID 168506448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).