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

C15H18ClNO4 — CID 168506661

IUPAC3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-3-(4-methoxyphenyl)propanoic acid
SMILESCOc1ccc(C(CC(=O)O)N2CC(CCl)CC2=O)cc1
InChIInChI=1S/C15H18ClNO4/c1-21-12-4-2-11(3-5-12)13(7-15(19)20)17-9-10(8-16)6-14(17)18/h2-5,10,13H,6-9H2,1H3,(H,19,20)
InChIKeyKXTXESOZJMIJRP-UHFFFAOYSA-N
MW311.77 g/mol
LogP2.30
Rot. Bonds6

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

3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-3-(4-methoxyphenyl)propanoic acid (PubChem CID 168506661) has the molecular formula C15H18ClNO4 and a molecular weight of 311.77 g/mol. Its IUPAC name is 3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-3-(4-methoxyphenyl)propanoic acid.

Molecular Properties

Compound Name3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-3-(4-methoxyphenyl)propanoic acid
PubChem CID168506661
Molecular FormulaC15H18ClNO4
Molecular Weight311.77 g/mol
Exact Mass311.09
IUPAC Name3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-3-(4-methoxyphenyl)propanoic acid
SMILESCOc1ccc(C(CC(=O)O)N2CC(CCl)CC2=O)cc1
InChIInChI=1S/C15H18ClNO4/c1-21-12-4-2-11(3-5-12)13(7-15(19)20)17-9-10(8-16)6-14(17)18/h2-5,10,13H,6-9H2,1H3,(H,19,20)
InChIKeyKXTXESOZJMIJRP-UHFFFAOYSA-N
XLogP2.30
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.77
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-3-(4-chlorophenyl)propanoic acid
CID 168506716
3-(4-hydroxy-2-oxopyrrolidin-1-yl)-3-(4-methoxyphenyl)propanoic acid
CID 168701581
3-(4-carbamoyl-2-oxopyrrolidin-1-yl)-3-(4-methoxyphenyl)propanoic acid
CID 168695762
4-(chloromethyl)-1-[4-(4-methoxyphenyl)butan-2-yl]pyrrolidin-2-one
CID 168506535
3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-3-(3-methoxyphenyl)propanoic acid
CID 168674848
3-(4-bromophenyl)-3-(4-chloro-2-oxopyrrolidin-1-yl)propanoic acid
CID 168687035
4-(hydroxymethyl)-1-[(1S)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one
CID 163594189
3-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)-3-phenylpropanoic acid
CID 168692745
4-(chloromethyl)-1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]pyrrolidin-2-one
CID 168506648
4-(azidomethyl)-1-[3-hydroxy-1-(4-methoxyphenyl)propyl]pyrrolidin-2-one
CID 168655610
2-(4-amino-2-oxopyrrolidin-1-yl)-2-(4-methoxyphenyl)acetic acid
CID 168698845
1-(2-carboxy-1-phenylethyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168690290

Frequently Asked Questions

What is the IUPAC name of 3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-3-(4-methoxyphenyl)propanoic acid?
The IUPAC name of 3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-3-(4-methoxyphenyl)propanoic acid (CID 168506661) is 3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-3-(4-methoxyphenyl)propanoic acid.
What is the SMILES notation for 3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-3-(4-methoxyphenyl)propanoic acid?
The canonical SMILES for 3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-3-(4-methoxyphenyl)propanoic acid is COc1ccc(C(CC(=O)O)N2CC(CCl)CC2=O)cc1.
What is the InChIKey of 3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-3-(4-methoxyphenyl)propanoic acid?
The InChIKey is KXTXESOZJMIJRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClNO4/c1-21-12-4-2-11(3-5-12)13(7-15(19)20)17-9-10(8-16)6-14(17)18/h2-5,10,13H,6-9H2,1H3,(H,19,20).
What are the key properties of 3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-3-(4-methoxyphenyl)propanoic acid?
3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-3-(4-methoxyphenyl)propanoic acid has a molecular weight of 311.77 g/mol, XLogP of 2.30, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-3-(4-methoxyphenyl)propanoic acid is sourced from PubChem (CID 168506661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).