4-methoxycarbonyl-3-[2-methyl-5-[(2R)-2-methylcyclopentyl]pyrrol-1-yl]benzoic acid

C20H23NO4 — CID 126575109

IUPAC4-methoxycarbonyl-3-[2-methyl-5-[(2R)-2-methylcyclopentyl]pyrrol-1-yl]benzoic acid
SMILESCOC(=O)c1ccc(C(=O)O)cc1-n1c(C)ccc1C1CCC[C@H]1C
InChIInChI=1S/C20H23NO4/c1-12-5-4-6-15(12)17-10-7-13(2)21(17)18-11-14(19(22)23)8-9-16(18)20(24)25-3/h7-12,15H,4-6H2,1-3H3,(H,22,23)/t12-,15?/m1/s1
InChIKeyMZKOFIKJPVOUGQ-KEKZHRQWSA-N
MW341.41 g/mol
LogP4.17
Rot. Bonds4

About 4-methoxycarbonyl-3-[2-methyl-5-[(2R)-2-methylcyclopentyl]pyrrol-1-yl]benzoic acid

4-methoxycarbonyl-3-[2-methyl-5-[(2R)-2-methylcyclopentyl]pyrrol-1-yl]benzoic acid (PubChem CID 126575109) has the molecular formula C20H23NO4 and a molecular weight of 341.41 g/mol. Its IUPAC name is 4-methoxycarbonyl-3-[2-methyl-5-[(2R)-2-methylcyclopentyl]pyrrol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-methoxycarbonyl-3-[2-methyl-5-[(2R)-2-methylcyclopentyl]pyrrol-1-yl]benzoic acid
PubChem CID126575109
Molecular FormulaC20H23NO4
Molecular Weight341.41 g/mol
Exact Mass341.16
IUPAC Name4-methoxycarbonyl-3-[2-methyl-5-[(2R)-2-methylcyclopentyl]pyrrol-1-yl]benzoic acid
SMILESCOC(=O)c1ccc(C(=O)O)cc1-n1c(C)ccc1C1CCC[C@H]1C
InChIInChI=1S/C20H23NO4/c1-12-5-4-6-15(12)17-10-7-13(2)21(17)18-11-14(19(22)23)8-9-16(18)20(24)25-3/h7-12,15H,4-6H2,1-3H3,(H,22,23)/t12-,15?/m1/s1
InChIKeyMZKOFIKJPVOUGQ-KEKZHRQWSA-N
XLogP4.17
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

methyl 4-(2-methylcyclopentyl)benzoate
CID 138974575
methyl 2-(2,5-dimethylpyrrol-1-yl)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]benzoate
CID 118443977
methyl 2-(2,5-dimethylpyrrol-1-yl)-4-formylbenzoate
CID 90154930
3-(4-amino-2-oxopyrrolidin-1-yl)-4-methoxycarbonylbenzoic acid
CID 168699449
3-[(2,6-dimethylcyclohexyl)amino]-4-methoxybenzoic acid
CID 63743628
4-[3-(3-carboxyphenyl)piperidine-1-carbonyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid
CID 90154739
3-[(2,6-dimethylcyclohexyl)amino]-4-methylbenzoic acid
CID 43727451
methyl 2-(2,5-dimethylpyrrol-1-yl)-4,5-dimethoxybenzoate
CID 2808808
3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-methoxycarbonylbenzoic acid
CID 169331411
methyl 2-[(2-methylcyclopentyl)amino]benzoate
CID 65046829
4-(4-methoxycarbonyl-3-methylphenyl)piperidine-1-carboxylic acid
CID 118628389
3-methoxycarbonyl-4-sulfanylbenzoic acid
CID 91874282

Frequently Asked Questions

What is the IUPAC name of 4-methoxycarbonyl-3-[2-methyl-5-[(2R)-2-methylcyclopentyl]pyrrol-1-yl]benzoic acid?
The IUPAC name of 4-methoxycarbonyl-3-[2-methyl-5-[(2R)-2-methylcyclopentyl]pyrrol-1-yl]benzoic acid (CID 126575109) is 4-methoxycarbonyl-3-[2-methyl-5-[(2R)-2-methylcyclopentyl]pyrrol-1-yl]benzoic acid.
What is the SMILES notation for 4-methoxycarbonyl-3-[2-methyl-5-[(2R)-2-methylcyclopentyl]pyrrol-1-yl]benzoic acid?
The canonical SMILES for 4-methoxycarbonyl-3-[2-methyl-5-[(2R)-2-methylcyclopentyl]pyrrol-1-yl]benzoic acid is COC(=O)c1ccc(C(=O)O)cc1-n1c(C)ccc1C1CCC[C@H]1C.
What is the InChIKey of 4-methoxycarbonyl-3-[2-methyl-5-[(2R)-2-methylcyclopentyl]pyrrol-1-yl]benzoic acid?
The InChIKey is MZKOFIKJPVOUGQ-KEKZHRQWSA-N. The full InChI is InChI=1S/C20H23NO4/c1-12-5-4-6-15(12)17-10-7-13(2)21(17)18-11-14(19(22)23)8-9-16(18)20(24)25-3/h7-12,15H,4-6H2,1-3H3,(H,22,23)/t12-,15?/m1/s1.
What are the key properties of 4-methoxycarbonyl-3-[2-methyl-5-[(2R)-2-methylcyclopentyl]pyrrol-1-yl]benzoic acid?
4-methoxycarbonyl-3-[2-methyl-5-[(2R)-2-methylcyclopentyl]pyrrol-1-yl]benzoic acid has a molecular weight of 341.41 g/mol, XLogP of 4.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxycarbonyl-3-[2-methyl-5-[(2R)-2-methylcyclopentyl]pyrrol-1-yl]benzoic acid is sourced from PubChem (CID 126575109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).