3-[[(1S,6S)-6-carboxycyclohex-3-ene-1-carbonyl]amino]-4-methylbenzoic acid

C16H17NO5 — CID 747110

IUPAC3-[[(1S,6S)-6-carboxycyclohex-3-ene-1-carbonyl]amino]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1NC(=O)[C@H]1CC=CC[C@@H]1C(=O)O
InChIInChI=1S/C16H17NO5/c1-9-6-7-10(15(19)20)8-13(9)17-14(18)11-4-2-3-5-12(11)16(21)22/h2-3,6-8,11-12H,4-5H2,1H3,(H,17,18)(H,19,20)(H,21,22)/t11-,12-/m0/s1
InChIKeyGKIJHFZQSITLDG-RYUDHWBXSA-N
MW303.31 g/mol
LogP2.30
Rot. Bonds4

About 3-[[(1S,6S)-6-carboxycyclohex-3-ene-1-carbonyl]amino]-4-methylbenzoic acid

3-[[(1S,6S)-6-carboxycyclohex-3-ene-1-carbonyl]amino]-4-methylbenzoic acid (PubChem CID 747110) has the molecular formula C16H17NO5 and a molecular weight of 303.31 g/mol. Its IUPAC name is 3-[[(1S,6S)-6-carboxycyclohex-3-ene-1-carbonyl]amino]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[[(1S,6S)-6-carboxycyclohex-3-ene-1-carbonyl]amino]-4-methylbenzoic acid
PubChem CID747110
Molecular FormulaC16H17NO5
Molecular Weight303.31 g/mol
Exact Mass303.11
IUPAC Name3-[[(1S,6S)-6-carboxycyclohex-3-ene-1-carbonyl]amino]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1NC(=O)[C@H]1CC=CC[C@@H]1C(=O)O
InChIInChI=1S/C16H17NO5/c1-9-6-7-10(15(19)20)8-13(9)17-14(18)11-4-2-3-5-12(11)16(21)22/h2-3,6-8,11-12H,4-5H2,1H3,(H,17,18)(H,19,20)(H,21,22)/t11-,12-/m0/s1
InChIKeyGKIJHFZQSITLDG-RYUDHWBXSA-N
XLogP2.30
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1R,6R)-6-[(2,5-dimethylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 690367
(1R,6S)-6-[[2-methyl-5-(2,2,2-trifluoroethylcarbamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 94599011
3-[[(1S,2R)-2-carboxycyclohexanecarbonyl]amino]-4-methylbenzoic acid
CID 874638
3-[[(1R,6S)-6-carboxylatocyclohex-3-ene-1-carbonyl]amino]-4-methylbenzoate
CID 6936152
6-[(3-acetamido-4-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 56814764
6-[[5-(dimethylsulfamoyl)-2-methylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 42924461
4-[(6-carboxycyclohex-3-ene-1-carbonyl)amino]benzoic acid
CID 2883124
2-[[5-(cyclopropylcarbamoyl)-2-methylphenyl]carbamoyl]cyclobutane-1-carboxylic acid
CID 120974842
6-[(3-chloro-4-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 588270
(1R,6R)-6-[[2,5-bis(methoxycarbonyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 1294511
3-[(2,2-dimethylcyclopropanecarbonyl)amino]-4-methylbenzoic acid
CID 106703341
3-[[2-(4-methoxyphenyl)cyclopropanecarbonyl]amino]-4-methylbenzoic acid
CID 84569190

Frequently Asked Questions

What is the IUPAC name of 3-[[(1S,6S)-6-carboxycyclohex-3-ene-1-carbonyl]amino]-4-methylbenzoic acid?
The IUPAC name of 3-[[(1S,6S)-6-carboxycyclohex-3-ene-1-carbonyl]amino]-4-methylbenzoic acid (CID 747110) is 3-[[(1S,6S)-6-carboxycyclohex-3-ene-1-carbonyl]amino]-4-methylbenzoic acid.
What is the SMILES notation for 3-[[(1S,6S)-6-carboxycyclohex-3-ene-1-carbonyl]amino]-4-methylbenzoic acid?
The canonical SMILES for 3-[[(1S,6S)-6-carboxycyclohex-3-ene-1-carbonyl]amino]-4-methylbenzoic acid is Cc1ccc(C(=O)O)cc1NC(=O)[C@H]1CC=CC[C@@H]1C(=O)O.
What is the InChIKey of 3-[[(1S,6S)-6-carboxycyclohex-3-ene-1-carbonyl]amino]-4-methylbenzoic acid?
The InChIKey is GKIJHFZQSITLDG-RYUDHWBXSA-N. The full InChI is InChI=1S/C16H17NO5/c1-9-6-7-10(15(19)20)8-13(9)17-14(18)11-4-2-3-5-12(11)16(21)22/h2-3,6-8,11-12H,4-5H2,1H3,(H,17,18)(H,19,20)(H,21,22)/t11-,12-/m0/s1.
What are the key properties of 3-[[(1S,6S)-6-carboxycyclohex-3-ene-1-carbonyl]amino]-4-methylbenzoic acid?
3-[[(1S,6S)-6-carboxycyclohex-3-ene-1-carbonyl]amino]-4-methylbenzoic acid has a molecular weight of 303.31 g/mol, XLogP of 2.30, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1S,6S)-6-carboxycyclohex-3-ene-1-carbonyl]amino]-4-methylbenzoic acid is sourced from PubChem (CID 747110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).