1-(5-acetamido-2-chlorobenzoyl)-4-methoxypyrrolidine-2-carboxylic acid

C15H17ClN2O5 — CID 120534505

IUPAC1-(5-acetamido-2-chlorobenzoyl)-4-methoxypyrrolidine-2-carboxylic acid
SMILESCOC1CC(C(=O)O)N(C(=O)c2cc(NC(C)=O)ccc2Cl)C1
InChIInChI=1S/C15H17ClN2O5/c1-8(19)17-9-3-4-12(16)11(5-9)14(20)18-7-10(23-2)6-13(18)15(21)22/h3-5,10,13H,6-7H2,1-2H3,(H,17,19)(H,21,22)
InChIKeyBIFFSLCPPXDAAN-UHFFFAOYSA-N
MW340.76 g/mol
LogP1.61
Rot. Bonds4

About 1-(5-acetamido-2-chlorobenzoyl)-4-methoxypyrrolidine-2-carboxylic acid

1-(5-acetamido-2-chlorobenzoyl)-4-methoxypyrrolidine-2-carboxylic acid (PubChem CID 120534505) has the molecular formula C15H17ClN2O5 and a molecular weight of 340.76 g/mol. Its IUPAC name is 1-(5-acetamido-2-chlorobenzoyl)-4-methoxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(5-acetamido-2-chlorobenzoyl)-4-methoxypyrrolidine-2-carboxylic acid
PubChem CID120534505
Molecular FormulaC15H17ClN2O5
Molecular Weight340.76 g/mol
Exact Mass340.08
IUPAC Name1-(5-acetamido-2-chlorobenzoyl)-4-methoxypyrrolidine-2-carboxylic acid
SMILESCOC1CC(C(=O)O)N(C(=O)c2cc(NC(C)=O)ccc2Cl)C1
InChIInChI=1S/C15H17ClN2O5/c1-8(19)17-9-3-4-12(16)11(5-9)14(20)18-7-10(23-2)6-13(18)15(21)22/h3-5,10,13H,6-7H2,1-2H3,(H,17,19)(H,21,22)
InChIKeyBIFFSLCPPXDAAN-UHFFFAOYSA-N
XLogP1.61
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.76
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(4-chloro-3-fluorophenyl)carbamoyl]-4-methoxypyrrolidine-2-carboxylic acid
CID 61468601
1-[(4-bromo-3-chlorophenyl)carbamoyl]-4-methoxypyrrolidine-2-carboxylic acid
CID 107614576
1-(5-chloro-2-iodobenzoyl)-4-methoxypyrrolidine-2-carboxylic acid
CID 103932758
1-(3,5-dichlorobenzoyl)-4-methoxypyrrolidine-2-carboxylic acid
CID 43099378
4-methoxy-1-(2-methylbenzoyl)pyrrolidine-2-carboxylic acid
CID 24694266
1-[(5-bromo-2-chlorophenyl)carbamoyl]-4-methoxypyrrolidine-2-carboxylic acid
CID 62908098
1-(2-hydroxy-4-methylbenzoyl)-4-methoxypyrrolidine-2-carboxylic acid
CID 24690196
1-[(3-chloro-2-methylphenyl)carbamoyl]-4-methoxypyrrolidine-2-carboxylic acid
CID 61181381
1-(3,5-dibromobenzoyl)-4-methoxypyrrolidine-2-carboxylic acid
CID 107971197
1-(4-chloro-1H-pyrrole-2-carbonyl)-4-methoxypyrrolidine-2-carboxylic acid
CID 43208944
1-(2,5-dibromothiophene-3-carbonyl)-4-methoxypyrrolidine-2-carboxylic acid
CID 113354325
1-(2-amino-5-fluorobenzoyl)-4-methoxypyrrolidine-2-carboxylic acid
CID 61157060

Frequently Asked Questions

What is the IUPAC name of 1-(5-acetamido-2-chlorobenzoyl)-4-methoxypyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(5-acetamido-2-chlorobenzoyl)-4-methoxypyrrolidine-2-carboxylic acid (CID 120534505) is 1-(5-acetamido-2-chlorobenzoyl)-4-methoxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(5-acetamido-2-chlorobenzoyl)-4-methoxypyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(5-acetamido-2-chlorobenzoyl)-4-methoxypyrrolidine-2-carboxylic acid is COC1CC(C(=O)O)N(C(=O)c2cc(NC(C)=O)ccc2Cl)C1.
What is the InChIKey of 1-(5-acetamido-2-chlorobenzoyl)-4-methoxypyrrolidine-2-carboxylic acid?
The InChIKey is BIFFSLCPPXDAAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2O5/c1-8(19)17-9-3-4-12(16)11(5-9)14(20)18-7-10(23-2)6-13(18)15(21)22/h3-5,10,13H,6-7H2,1-2H3,(H,17,19)(H,21,22).
What are the key properties of 1-(5-acetamido-2-chlorobenzoyl)-4-methoxypyrrolidine-2-carboxylic acid?
1-(5-acetamido-2-chlorobenzoyl)-4-methoxypyrrolidine-2-carboxylic acid has a molecular weight of 340.76 g/mol, XLogP of 1.61, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-acetamido-2-chlorobenzoyl)-4-methoxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 120534505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).