(1S,6R)-6-[[3-(tert-butylcarbamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid

C19H24N2O4 — CID 94599038

IUPAC(1S,6R)-6-[[3-(tert-butylcarbamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCC(C)(C)NC(=O)c1cccc(NC(=O)[C@@H]2CC=CC[C@@H]2C(=O)O)c1
InChIInChI=1S/C19H24N2O4/c1-19(2,3)21-16(22)12-7-6-8-13(11-12)20-17(23)14-9-4-5-10-15(14)18(24)25/h4-8,11,14-15H,9-10H2,1-3H3,(H,20,23)(H,21,22)(H,24,25)/t14-,15+/m1/s1
InChIKeyZQZBRSYRHSPSMN-CABCVRRESA-N
MW344.41 g/mol
LogP2.82
Rot. Bonds4

About (1S,6R)-6-[[3-(tert-butylcarbamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid

(1S,6R)-6-[[3-(tert-butylcarbamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 94599038) has the molecular formula C19H24N2O4 and a molecular weight of 344.41 g/mol. Its IUPAC name is (1S,6R)-6-[[3-(tert-butylcarbamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,6R)-6-[[3-(tert-butylcarbamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID94599038
Molecular FormulaC19H24N2O4
Molecular Weight344.41 g/mol
Exact Mass344.17
IUPAC Name(1S,6R)-6-[[3-(tert-butylcarbamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCC(C)(C)NC(=O)c1cccc(NC(=O)[C@@H]2CC=CC[C@@H]2C(=O)O)c1
InChIInChI=1S/C19H24N2O4/c1-19(2,3)21-16(22)12-7-6-8-13(11-12)20-17(23)14-9-4-5-10-15(14)18(24)25/h4-8,11,14-15H,9-10H2,1-3H3,(H,20,23)(H,21,22)(H,24,25)/t14-,15+/m1/s1
InChIKeyZQZBRSYRHSPSMN-CABCVRRESA-N
XLogP2.82
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 52.82
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

1-N,4-N-bis[3-(tert-butylcarbamoyl)phenyl]cyclohexane-1,4-dicarboxamide
CID 28639774
2-methyl-2-[[3-[(2-methylcyclopropanecarbonyl)amino]benzoyl]amino]butanoic acid
CID 119199006
N-tert-butyl-3-[[2-[4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzamide
CID 78890969
(1R,6R)-6-[[3-(1,3-thiazol-2-ylcarbamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 1312895
3-[[(1R,6R)-6-carboxylatocyclohex-3-ene-1-carbonyl]amino]benzoate
CID 6941557
(1S,6R)-6-[[3-(piperidine-1-carbonyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 1080168
1-N,4-N-bis[3-(tert-butylcarbamoyl)phenyl]benzene-1,4-dicarboxamide
CID 28639773
N-[3-(tert-butylcarbamoyl)phenyl]piperidine-4-carboxamide;hydrochloride
CID 119283628
(1S,6R)-6-[[4-[(3-methoxybenzoyl)amino]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 1306107
6-[[3-[(3-acetylphenyl)carbamoyl]thiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 17377605
N-[3-(tert-butylcarbamoyl)phenyl]pyrrolidine-2-carboxamide
CID 119283635
4-[(6-carboxycyclohex-3-ene-1-carbonyl)amino]benzoic acid
CID 2883124

Frequently Asked Questions

What is the IUPAC name of (1S,6R)-6-[[3-(tert-butylcarbamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1S,6R)-6-[[3-(tert-butylcarbamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 94599038) is (1S,6R)-6-[[3-(tert-butylcarbamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1S,6R)-6-[[3-(tert-butylcarbamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1S,6R)-6-[[3-(tert-butylcarbamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid is CC(C)(C)NC(=O)c1cccc(NC(=O)[C@@H]2CC=CC[C@@H]2C(=O)O)c1.
What is the InChIKey of (1S,6R)-6-[[3-(tert-butylcarbamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is ZQZBRSYRHSPSMN-CABCVRRESA-N. The full InChI is InChI=1S/C19H24N2O4/c1-19(2,3)21-16(22)12-7-6-8-13(11-12)20-17(23)14-9-4-5-10-15(14)18(24)25/h4-8,11,14-15H,9-10H2,1-3H3,(H,20,23)(H,21,22)(H,24,25)/t14-,15+/m1/s1.
What are the key properties of (1S,6R)-6-[[3-(tert-butylcarbamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
(1S,6R)-6-[[3-(tert-butylcarbamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 344.41 g/mol, XLogP of 2.82, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-6-[[3-(tert-butylcarbamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 94599038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).