3-[[(1R,6R)-6-carboxylatocyclohex-3-ene-1-carbonyl]amino]benzoate

C15H13NO5-2 — CID 6941557

IUPAC3-[[(1R,6R)-6-carboxylatocyclohex-3-ene-1-carbonyl]amino]benzoate
SMILESO=C([O-])c1cccc(NC(=O)[C@@H]2CC=CC[C@H]2C(=O)[O-])c1
InChIInChI=1S/C15H15NO5/c17-13(11-6-1-2-7-12(11)15(20)21)16-10-5-3-4-9(8-10)14(18)19/h1-5,8,11-12H,6-7H2,(H,16,17)(H,18,19)(H,20,21)/p-2/t11-,12-/m1/s1
InChIKeyPYQOBKSBCVORTC-VXGBXAGGSA-L
MW287.27 g/mol
LogP-0.68
Rot. Bonds4

About 3-[[(1R,6R)-6-carboxylatocyclohex-3-ene-1-carbonyl]amino]benzoate

3-[[(1R,6R)-6-carboxylatocyclohex-3-ene-1-carbonyl]amino]benzoate (PubChem CID 6941557) has the molecular formula C15H13NO5-2 and a molecular weight of 287.27 g/mol. Its IUPAC name is 3-[[(1R,6R)-6-carboxylatocyclohex-3-ene-1-carbonyl]amino]benzoate.

Molecular Properties

Compound Name3-[[(1R,6R)-6-carboxylatocyclohex-3-ene-1-carbonyl]amino]benzoate
PubChem CID6941557
Molecular FormulaC15H13NO5-2
Molecular Weight287.27 g/mol
Exact Mass287.08
IUPAC Name3-[[(1R,6R)-6-carboxylatocyclohex-3-ene-1-carbonyl]amino]benzoate
SMILESO=C([O-])c1cccc(NC(=O)[C@@H]2CC=CC[C@H]2C(=O)[O-])c1
InChIInChI=1S/C15H15NO5/c17-13(11-6-1-2-7-12(11)15(20)21)16-10-5-3-4-9(8-10)14(18)19/h1-5,8,11-12H,6-7H2,(H,16,17)(H,18,19)(H,20,21)/p-2/t11-,12-/m1/s1
InChIKeyPYQOBKSBCVORTC-VXGBXAGGSA-L
XLogP-0.68
TPSA109.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.27
LogP ≤ 5-0.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-[(3-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 4745378
(1S,6R)-6-[(3,4-difluorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 7127036
(1R,6R)-6-[(3,4-difluorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 7127034
(1S,6R)-6-[[3-(tert-butylcarbamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 94599038
3-[[(1R,6S)-6-carboxylatocyclohex-3-ene-1-carbonyl]amino]-4-methylbenzoate
CID 6936152
(1S,6S)-6-[(3-acetylphenyl)carbamoyl]-4-chlorocyclohex-3-ene-1-carboxylate
CID 7334600
(1S,6R)-6-[(4-bromophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 6951024
6-[(4-carboxy-3-oxidophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 54704486
(1S,6R)-6-[(2,6-dimethylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 7109013
(1R,6R)-6-[[2-[(3-chlorophenyl)carbamoyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate
CID 6958338
(1S,6S)-6-[[2-[(3-chlorophenyl)carbamoyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate
CID 6958335
3-[[(2S,3R)-5-oxo-2-phenyloxolane-3-carbonyl]amino]benzoate
CID 6957873

Frequently Asked Questions

What is the IUPAC name of 3-[[(1R,6R)-6-carboxylatocyclohex-3-ene-1-carbonyl]amino]benzoate?
The IUPAC name of 3-[[(1R,6R)-6-carboxylatocyclohex-3-ene-1-carbonyl]amino]benzoate (CID 6941557) is 3-[[(1R,6R)-6-carboxylatocyclohex-3-ene-1-carbonyl]amino]benzoate.
What is the SMILES notation for 3-[[(1R,6R)-6-carboxylatocyclohex-3-ene-1-carbonyl]amino]benzoate?
The canonical SMILES for 3-[[(1R,6R)-6-carboxylatocyclohex-3-ene-1-carbonyl]amino]benzoate is O=C([O-])c1cccc(NC(=O)[C@@H]2CC=CC[C@H]2C(=O)[O-])c1.
What is the InChIKey of 3-[[(1R,6R)-6-carboxylatocyclohex-3-ene-1-carbonyl]amino]benzoate?
The InChIKey is PYQOBKSBCVORTC-VXGBXAGGSA-L. The full InChI is InChI=1S/C15H15NO5/c17-13(11-6-1-2-7-12(11)15(20)21)16-10-5-3-4-9(8-10)14(18)19/h1-5,8,11-12H,6-7H2,(H,16,17)(H,18,19)(H,20,21)/p-2/t11-,12-/m1/s1.
What are the key properties of 3-[[(1R,6R)-6-carboxylatocyclohex-3-ene-1-carbonyl]amino]benzoate?
3-[[(1R,6R)-6-carboxylatocyclohex-3-ene-1-carbonyl]amino]benzoate has a molecular weight of 287.27 g/mol, XLogP of -0.68, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1R,6R)-6-carboxylatocyclohex-3-ene-1-carbonyl]amino]benzoate is sourced from PubChem (CID 6941557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).