2-bromo-5-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)-4-methylbenzoic acid

C14H14BrNO5 — CID 168693609

IUPAC2-bromo-5-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)-4-methylbenzoic acid
SMILESCOC(=O)C1CC(=O)N(c2cc(C(=O)O)c(Br)cc2C)C1
InChIInChI=1S/C14H14BrNO5/c1-7-3-10(15)9(13(18)19)5-11(7)16-6-8(4-12(16)17)14(20)21-2/h3,5,8H,4,6H2,1-2H3,(H,18,19)
InChIKeyKLEPNIJCEMTLTE-UHFFFAOYSA-N
MW356.17 g/mol
LogP1.98
Rot. Bonds3

About 2-bromo-5-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)-4-methylbenzoic acid

2-bromo-5-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)-4-methylbenzoic acid (PubChem CID 168693609) has the molecular formula C14H14BrNO5 and a molecular weight of 356.17 g/mol. Its IUPAC name is 2-bromo-5-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)-4-methylbenzoic acid.

Molecular Properties

Compound Name2-bromo-5-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)-4-methylbenzoic acid
PubChem CID168693609
Molecular FormulaC14H14BrNO5
Molecular Weight356.17 g/mol
Exact Mass355.01
IUPAC Name2-bromo-5-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)-4-methylbenzoic acid
SMILESCOC(=O)C1CC(=O)N(c2cc(C(=O)O)c(Br)cc2C)C1
InChIInChI=1S/C14H14BrNO5/c1-7-3-10(15)9(13(18)19)5-11(7)16-6-8(4-12(16)17)14(20)21-2/h3,5,8H,4,6H2,1-2H3,(H,18,19)
InChIKeyKLEPNIJCEMTLTE-UHFFFAOYSA-N
XLogP1.98
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.17
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-bromo-5-(4-hydroxy-2-oxopyrrolidin-1-yl)-4-methylbenzoic acid
CID 168702437
methyl 1-(6-bromo-4-methyl-3-pyridinyl)-5-oxopyrrolidine-3-carboxylate
CID 168693835
methyl (3R)-1-(2,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 94075686
methyl 1-(5-methoxy-2-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 168693752
1-(4-methoxy-2,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 82501256
methyl 1-(6-fluoro-4-methyl-3-pyridinyl)-5-oxopyrrolidine-3-carboxylate
CID 168693863
methyl 1-(4-bromo-2-chloro-5-fluorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 168694430
methyl 1-(5-bromo-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 168693461
methyl 1-(2,4-difluoro-5-methoxycarbonylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 168693295
2-chloro-5-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)benzoic acid
CID 168694649
methyl 1-(3-methyl-4-pyridinyl)-5-oxopyrrolidine-3-carboxylate
CID 168693768
methyl (3R)-1-(4-iodo-3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 94068737

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)-4-methylbenzoic acid?
The IUPAC name of 2-bromo-5-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)-4-methylbenzoic acid (CID 168693609) is 2-bromo-5-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)-4-methylbenzoic acid.
What is the SMILES notation for 2-bromo-5-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)-4-methylbenzoic acid?
The canonical SMILES for 2-bromo-5-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)-4-methylbenzoic acid is COC(=O)C1CC(=O)N(c2cc(C(=O)O)c(Br)cc2C)C1.
What is the InChIKey of 2-bromo-5-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)-4-methylbenzoic acid?
The InChIKey is KLEPNIJCEMTLTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrNO5/c1-7-3-10(15)9(13(18)19)5-11(7)16-6-8(4-12(16)17)14(20)21-2/h3,5,8H,4,6H2,1-2H3,(H,18,19).
What are the key properties of 2-bromo-5-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)-4-methylbenzoic acid?
2-bromo-5-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)-4-methylbenzoic acid has a molecular weight of 356.17 g/mol, XLogP of 1.98, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)-4-methylbenzoic acid is sourced from PubChem (CID 168693609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).