(2S)-2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-3-(1H-imidazol-5-yl)propanoic acid

C11H14ClN3O3 — CID 168506826

IUPAC(2S)-2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-3-(1H-imidazol-5-yl)propanoic acid
SMILESO=C(O)[C@H](Cc1cnc[nH]1)N1CC(CCl)CC1=O
InChIInChI=1S/C11H14ClN3O3/c12-3-7-1-10(16)15(5-7)9(11(17)18)2-8-4-13-6-14-8/h4,6-7,9H,1-3,5H2,(H,13,14)(H,17,18)/t7?,9-/m0/s1
InChIKeyASJGPQNOEBMJRZ-NETXQHHPSA-N
MW271.70 g/mol
LogP0.49
Rot. Bonds5

About (2S)-2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-3-(1H-imidazol-5-yl)propanoic acid

(2S)-2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-3-(1H-imidazol-5-yl)propanoic acid (PubChem CID 168506826) has the molecular formula C11H14ClN3O3 and a molecular weight of 271.70 g/mol. Its IUPAC name is (2S)-2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-3-(1H-imidazol-5-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-3-(1H-imidazol-5-yl)propanoic acid
PubChem CID168506826
Molecular FormulaC11H14ClN3O3
Molecular Weight271.70 g/mol
Exact Mass271.07
IUPAC Name(2S)-2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-3-(1H-imidazol-5-yl)propanoic acid
SMILESO=C(O)[C@H](Cc1cnc[nH]1)N1CC(CCl)CC1=O
InChIInChI=1S/C11H14ClN3O3/c12-3-7-1-10(16)15(5-7)9(11(17)18)2-8-4-13-6-14-8/h4,6-7,9H,1-3,5H2,(H,13,14)(H,17,18)/t7?,9-/m0/s1
InChIKeyASJGPQNOEBMJRZ-NETXQHHPSA-N
XLogP0.49
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.70
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2S)-2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-3-(1H-imidazol-5-yl)propanoic 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

(2S)-3-(1H-imidazol-5-yl)-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)propanoic acid
CID 168707905
(2S)-2-(4-carbamoyl-2-oxopyrrolidin-1-yl)-3-(1H-imidazol-5-yl)propanoic acid
CID 168695925
(2S)-3-(1H-imidazol-5-yl)-2-(2-oxo-4-sulfamoylpyrrolidin-1-yl)propanoic acid
CID 168716741
(2R)-2-(2,5-dioxopyrrolidin-1-yl)-3-(1H-imidazol-5-yl)propanoic acid
CID 6940563
2-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-3-(1H-imidazol-5-yl)propanoic acid
CID 63266239
2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]octanoic acid
CID 168506628
3-(1H-imidazol-5-yl)-2-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)propanoic acid
CID 3952205
(2S)-3-(1H-imidazol-5-yl)-2-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)propanoic acid
CID 1179790
(4S)-4-[(2-aminoacetyl)amino]-5-[(3R)-1-[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]-2-oxopyrrolidin-3-yl]-5-oxopentanoic acid
CID 75204235
2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-2-cyclopentylacetic acid
CID 168506710
2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-3-(1H-imidazol-5-yl)propanoic acid
CID 79876135
[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]azanium
CID 86580368

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-3-(1H-imidazol-5-yl)propanoic acid?
The IUPAC name of (2S)-2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-3-(1H-imidazol-5-yl)propanoic acid (CID 168506826) is (2S)-2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-3-(1H-imidazol-5-yl)propanoic acid.
What is the SMILES notation for (2S)-2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-3-(1H-imidazol-5-yl)propanoic acid?
The canonical SMILES for (2S)-2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-3-(1H-imidazol-5-yl)propanoic acid is O=C(O)[C@H](Cc1cnc[nH]1)N1CC(CCl)CC1=O.
What is the InChIKey of (2S)-2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-3-(1H-imidazol-5-yl)propanoic acid?
The InChIKey is ASJGPQNOEBMJRZ-NETXQHHPSA-N. The full InChI is InChI=1S/C11H14ClN3O3/c12-3-7-1-10(16)15(5-7)9(11(17)18)2-8-4-13-6-14-8/h4,6-7,9H,1-3,5H2,(H,13,14)(H,17,18)/t7?,9-/m0/s1.
What are the key properties of (2S)-2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-3-(1H-imidazol-5-yl)propanoic acid?
(2S)-2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-3-(1H-imidazol-5-yl)propanoic acid has a molecular weight of 271.70 g/mol, XLogP of 0.49, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-3-(1H-imidazol-5-yl)propanoic acid is sourced from PubChem (CID 168506826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).