3-[[(1R,6S)-6-carboxylatocyclohex-3-ene-1-carbonyl]amino]-4-methylbenzoate

C16H15NO5-2 — CID 6936152

IUPAC3-[[(1R,6S)-6-carboxylatocyclohex-3-ene-1-carbonyl]amino]-4-methylbenzoate
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)/p-2/t11-,12+/m1/s1
InChIKeyGKIJHFZQSITLDG-NEPJUHHUSA-L
MW301.30 g/mol
LogP-0.37
Rot. Bonds4

About 3-[[(1R,6S)-6-carboxylatocyclohex-3-ene-1-carbonyl]amino]-4-methylbenzoate

3-[[(1R,6S)-6-carboxylatocyclohex-3-ene-1-carbonyl]amino]-4-methylbenzoate (PubChem CID 6936152) has the molecular formula C16H15NO5-2 and a molecular weight of 301.30 g/mol. Its IUPAC name is 3-[[(1R,6S)-6-carboxylatocyclohex-3-ene-1-carbonyl]amino]-4-methylbenzoate.

Molecular Properties

Compound Name3-[[(1R,6S)-6-carboxylatocyclohex-3-ene-1-carbonyl]amino]-4-methylbenzoate
PubChem CID6936152
Molecular FormulaC16H15NO5-2
Molecular Weight301.30 g/mol
Exact Mass301.10
IUPAC Name3-[[(1R,6S)-6-carboxylatocyclohex-3-ene-1-carbonyl]amino]-4-methylbenzoate
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)/p-2/t11-,12+/m1/s1
InChIKeyGKIJHFZQSITLDG-NEPJUHHUSA-L
XLogP-0.37
TPSA109.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.30
LogP ≤ 5-0.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[[(1R,6S)-6-carboxylatocyclohex-3-ene-1-carbonyl]amino]-4-methylbenzoate with MolForge

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Related Compounds

3-[[(1S,6S)-6-carboxycyclohex-3-ene-1-carbonyl]amino]-4-methylbenzoic acid
CID 747110
(1S,6S)-6-[(4-bromo-2-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 6950935
(1R,6R)-6-[(2,5-dimethylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 690367
3-[[(1R,6R)-6-carboxylatocyclohex-3-ene-1-carbonyl]amino]benzoate
CID 6941557
(1S,6R)-6-[(2,6-dimethylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 7109013
(1R,6S)-6-[[2-methyl-5-(2,2,2-trifluoroethylcarbamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 94599011
(1S,6R)-6-[(2-propan-2-ylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 6953281
(1R,6R)-6-[(2,5-dichlorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 6944635
6-[(3-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 4745378
4-methyl-3-(propanoylamino)benzoate
CID 4745923
(1S,6S)-6-[(2-chlorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 7058222
(1R,6S)-6-[(2-sulfidophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 135764407

Frequently Asked Questions

What is the IUPAC name of 3-[[(1R,6S)-6-carboxylatocyclohex-3-ene-1-carbonyl]amino]-4-methylbenzoate?
The IUPAC name of 3-[[(1R,6S)-6-carboxylatocyclohex-3-ene-1-carbonyl]amino]-4-methylbenzoate (CID 6936152) is 3-[[(1R,6S)-6-carboxylatocyclohex-3-ene-1-carbonyl]amino]-4-methylbenzoate.
What is the SMILES notation for 3-[[(1R,6S)-6-carboxylatocyclohex-3-ene-1-carbonyl]amino]-4-methylbenzoate?
The canonical SMILES for 3-[[(1R,6S)-6-carboxylatocyclohex-3-ene-1-carbonyl]amino]-4-methylbenzoate is Cc1ccc(C(=O)[O-])cc1NC(=O)[C@@H]1CC=CC[C@@H]1C(=O)[O-].
What is the InChIKey of 3-[[(1R,6S)-6-carboxylatocyclohex-3-ene-1-carbonyl]amino]-4-methylbenzoate?
The InChIKey is GKIJHFZQSITLDG-NEPJUHHUSA-L. 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)/p-2/t11-,12+/m1/s1.
What are the key properties of 3-[[(1R,6S)-6-carboxylatocyclohex-3-ene-1-carbonyl]amino]-4-methylbenzoate?
3-[[(1R,6S)-6-carboxylatocyclohex-3-ene-1-carbonyl]amino]-4-methylbenzoate has a molecular weight of 301.30 g/mol, XLogP of -0.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1R,6S)-6-carboxylatocyclohex-3-ene-1-carbonyl]amino]-4-methylbenzoate is sourced from PubChem (CID 6936152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).