2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-3-(3-hydroxyphenyl)propanoic acid

C14H16ClNO4 — CID 168506754

IUPAC2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-3-(3-hydroxyphenyl)propanoic acid
SMILESO=C(O)C(Cc1cccc(O)c1)N1CC(CCl)CC1=O
InChIInChI=1S/C14H16ClNO4/c15-7-10-6-13(18)16(8-10)12(14(19)20)5-9-2-1-3-11(17)4-9/h1-4,10,12,17H,5-8H2,(H,19,20)
InChIKeyJTPILRZTKYIUBY-UHFFFAOYSA-N
MW297.74 g/mol
LogP1.48
Rot. Bonds5

About 2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-3-(3-hydroxyphenyl)propanoic acid

2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-3-(3-hydroxyphenyl)propanoic acid (PubChem CID 168506754) has the molecular formula C14H16ClNO4 and a molecular weight of 297.74 g/mol. Its IUPAC name is 2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-3-(3-hydroxyphenyl)propanoic acid.

Molecular Properties

Compound Name2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-3-(3-hydroxyphenyl)propanoic acid
PubChem CID168506754
Molecular FormulaC14H16ClNO4
Molecular Weight297.74 g/mol
Exact Mass297.08
IUPAC Name2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-3-(3-hydroxyphenyl)propanoic acid
SMILESO=C(O)C(Cc1cccc(O)c1)N1CC(CCl)CC1=O
InChIInChI=1S/C14H16ClNO4/c15-7-10-6-13(18)16(8-10)12(14(19)20)5-9-2-1-3-11(17)4-9/h1-4,10,12,17H,5-8H2,(H,19,20)
InChIKeyJTPILRZTKYIUBY-UHFFFAOYSA-N
XLogP1.48
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.74
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-3-(3-hydroxyphenyl)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

2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-3-phenylpropanoic acid
CID 168658961
(2S)-3-(3-hydroxyphenyl)-2-(2-oxopyrrolidin-1-yl)propanoic acid
CID 138550489
(2S)-2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-3-(1H-imidazol-5-yl)propanoic acid
CID 168506826
(2R)-2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-3-(4-fluorophenyl)propanoic acid
CID 168659021
(2S)-2-(4-amino-2-oxopyrrolidin-1-yl)-3-(4-chlorophenyl)propanoic acid
CID 168698995
(2S)-3-(3-bromophenyl)-2-(4-ethenyl-2-oxopyrrolidin-1-yl)propanoic acid
CID 168683824
(2S)-2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-3-(4-hydroxyphenyl)propanoic acid
CID 168666168
2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]octanoic acid
CID 168506628
2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-3-(4-iodophenyl)propanoic acid
CID 168503431
(2S)-2-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-3-phenylmethoxypropanoic acid
CID 168661836
3-(4-chlorophenyl)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]propanoic acid
CID 168674932
(2S)-2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-5-(diaminomethylideneamino)pentanoic acid
CID 168506806

Frequently Asked Questions

What is the IUPAC name of 2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-3-(3-hydroxyphenyl)propanoic acid?
The IUPAC name of 2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-3-(3-hydroxyphenyl)propanoic acid (CID 168506754) is 2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-3-(3-hydroxyphenyl)propanoic acid.
What is the SMILES notation for 2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-3-(3-hydroxyphenyl)propanoic acid?
The canonical SMILES for 2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-3-(3-hydroxyphenyl)propanoic acid is O=C(O)C(Cc1cccc(O)c1)N1CC(CCl)CC1=O.
What is the InChIKey of 2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-3-(3-hydroxyphenyl)propanoic acid?
The InChIKey is JTPILRZTKYIUBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNO4/c15-7-10-6-13(18)16(8-10)12(14(19)20)5-9-2-1-3-11(17)4-9/h1-4,10,12,17H,5-8H2,(H,19,20).
What are the key properties of 2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-3-(3-hydroxyphenyl)propanoic acid?
2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-3-(3-hydroxyphenyl)propanoic acid has a molecular weight of 297.74 g/mol, XLogP of 1.48, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-3-(3-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 168506754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).