3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-5-methoxybenzoic acid

C13H14ClNO4 — CID 168507565

IUPAC3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-5-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)cc(N2CC(CCl)CC2=O)c1
InChIInChI=1S/C13H14ClNO4/c1-19-11-4-9(13(17)18)3-10(5-11)15-7-8(6-14)2-12(15)16/h3-5,8H,2,6-7H2,1H3,(H,17,18)
InChIKeyJTCQCFRMJLNZEN-UHFFFAOYSA-N
MW283.71 g/mol
LogP1.99
Rot. Bonds4

About 3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-5-methoxybenzoic acid

3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-5-methoxybenzoic acid (PubChem CID 168507565) has the molecular formula C13H14ClNO4 and a molecular weight of 283.71 g/mol. Its IUPAC name is 3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-5-methoxybenzoic acid.

Molecular Properties

Compound Name3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-5-methoxybenzoic acid
PubChem CID168507565
Molecular FormulaC13H14ClNO4
Molecular Weight283.71 g/mol
Exact Mass283.06
IUPAC Name3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-5-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)cc(N2CC(CCl)CC2=O)c1
InChIInChI=1S/C13H14ClNO4/c1-19-11-4-9(13(17)18)3-10(5-11)15-7-8(6-14)2-12(15)16/h3-5,8H,2,6-7H2,1H3,(H,17,18)
InChIKeyJTCQCFRMJLNZEN-UHFFFAOYSA-N
XLogP1.99
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.71
LogP ≤ 51.99
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-(bromomethyl)-2-oxopyrrolidin-1-yl]-5-methoxybenzoic acid
CID 168504244
3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-5-hydroxybenzoic acid
CID 168509328
5-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]pyridine-3-carboxylic acid
CID 168509330
3-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-5-methoxybenzoic acid
CID 168714155
2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-4-methoxybenzonitrile
CID 168507477
methyl 4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]benzoate
CID 168507353
tert-butyl 3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]benzoate
CID 168506924
3,5-dibromo-4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]benzoic acid
CID 168508534
methyl 2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-5-methoxybenzoate
CID 168507337
4-(chloromethyl)-1-(4-methoxy-3-methylphenyl)pyrrolidin-2-one
CID 168507729
4-amino-3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]benzoic acid
CID 168509002
4-(chloromethyl)-1-(5-methoxy-2-methylphenyl)pyrrolidin-2-one
CID 168507830

Frequently Asked Questions

What is the IUPAC name of 3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-5-methoxybenzoic acid?
The IUPAC name of 3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-5-methoxybenzoic acid (CID 168507565) is 3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-5-methoxybenzoic acid.
What is the SMILES notation for 3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-5-methoxybenzoic acid?
The canonical SMILES for 3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-5-methoxybenzoic acid is COc1cc(C(=O)O)cc(N2CC(CCl)CC2=O)c1.
What is the InChIKey of 3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-5-methoxybenzoic acid?
The InChIKey is JTCQCFRMJLNZEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO4/c1-19-11-4-9(13(17)18)3-10(5-11)15-7-8(6-14)2-12(15)16/h3-5,8H,2,6-7H2,1H3,(H,17,18).
What are the key properties of 3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-5-methoxybenzoic acid?
3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-5-methoxybenzoic acid has a molecular weight of 283.71 g/mol, XLogP of 1.99, 4 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]-5-methoxybenzoic acid is sourced from PubChem (CID 168507565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).