(1R,6R)-6-[[3-chloro-4-(cyclohexanecarbonylamino)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate

C21H24ClN2O4- — CID 7366451

IUPAC(1R,6R)-6-[[3-chloro-4-(cyclohexanecarbonylamino)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate
SMILESO=C(Nc1ccc(NC(=O)[C@@H]2CC=CC[C@H]2C(=O)[O-])cc1Cl)C1CCCCC1
InChIInChI=1S/C21H25ClN2O4/c22-17-12-14(23-20(26)15-8-4-5-9-16(15)21(27)28)10-11-18(17)24-19(25)13-6-2-1-3-7-13/h4-5,10-13,15-16H,1-3,6-9H2,(H,23,26)(H,24,25)(H,27,28)/p-1/t15-,16-/m1/s1
InChIKeyMHZIAIITEAPSAO-HZPDHXFCSA-M
MW403.89 g/mol
LogP3.13
Rot. Bonds5

About (1R,6R)-6-[[3-chloro-4-(cyclohexanecarbonylamino)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate

(1R,6R)-6-[[3-chloro-4-(cyclohexanecarbonylamino)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate (PubChem CID 7366451) has the molecular formula C21H24ClN2O4- and a molecular weight of 403.89 g/mol. Its IUPAC name is (1R,6R)-6-[[3-chloro-4-(cyclohexanecarbonylamino)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Name(1R,6R)-6-[[3-chloro-4-(cyclohexanecarbonylamino)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate
PubChem CID7366451
Molecular FormulaC21H24ClN2O4-
Molecular Weight403.89 g/mol
Exact Mass403.14
IUPAC Name(1R,6R)-6-[[3-chloro-4-(cyclohexanecarbonylamino)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate
SMILESO=C(Nc1ccc(NC(=O)[C@@H]2CC=CC[C@H]2C(=O)[O-])cc1Cl)C1CCCCC1
InChIInChI=1S/C21H25ClN2O4/c22-17-12-14(23-20(26)15-8-4-5-9-16(15)21(27)28)10-11-18(17)24-19(25)13-6-2-1-3-7-13/h4-5,10-13,15-16H,1-3,6-9H2,(H,23,26)(H,24,25)(H,27,28)/p-1/t15-,16-/m1/s1
InChIKeyMHZIAIITEAPSAO-HZPDHXFCSA-M
XLogP3.13
TPSA98.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.89
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,6R)-6-[[3-chloro-4-(cyclohexanecarbonylamino)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate with MolForge

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Related Compounds

(1S,6S)-6-[(2-chlorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 7058222
N-[4-[(2-aminoacetyl)amino]-2-chlorophenyl]cyclohexanecarboxamide
CID 39186036
(1R,2S,3R,4S)-3-[[3-chloro-4-(cyclohexanecarbonylamino)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11900213
(1S,2S,3S,4R)-3-[[3-chloro-4-(cyclohexanecarbonylamino)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 51007758
(1R,6R)-6-[(2,5-dichlorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 6944635
N-(3-chloro-4-iodophenyl)cyclohexanecarboxamide
CID 166607238
(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
N-(4-chloro-3-hydroxyphenyl)cyclooctanecarboxamide
CID 65023340
N-(3-chloro-4-fluorophenyl)cyclopentanecarboxamide
CID 845055
N-(3,4-dichlorophenyl)-6-(piperidine-1-carbonyl)cyclohex-3-ene-1-carboxamide
CID 19133659
N-(3-acetamido-4-chlorophenyl)cyclohexanecarboxamide
CID 47408126

Frequently Asked Questions

What is the IUPAC name of (1R,6R)-6-[[3-chloro-4-(cyclohexanecarbonylamino)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate?
The IUPAC name of (1R,6R)-6-[[3-chloro-4-(cyclohexanecarbonylamino)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate (CID 7366451) is (1R,6R)-6-[[3-chloro-4-(cyclohexanecarbonylamino)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for (1R,6R)-6-[[3-chloro-4-(cyclohexanecarbonylamino)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate?
The canonical SMILES for (1R,6R)-6-[[3-chloro-4-(cyclohexanecarbonylamino)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate is O=C(Nc1ccc(NC(=O)[C@@H]2CC=CC[C@H]2C(=O)[O-])cc1Cl)C1CCCCC1.
What is the InChIKey of (1R,6R)-6-[[3-chloro-4-(cyclohexanecarbonylamino)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate?
The InChIKey is MHZIAIITEAPSAO-HZPDHXFCSA-M. The full InChI is InChI=1S/C21H25ClN2O4/c22-17-12-14(23-20(26)15-8-4-5-9-16(15)21(27)28)10-11-18(17)24-19(25)13-6-2-1-3-7-13/h4-5,10-13,15-16H,1-3,6-9H2,(H,23,26)(H,24,25)(H,27,28)/p-1/t15-,16-/m1/s1.
What are the key properties of (1R,6R)-6-[[3-chloro-4-(cyclohexanecarbonylamino)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate?
(1R,6R)-6-[[3-chloro-4-(cyclohexanecarbonylamino)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate has a molecular weight of 403.89 g/mol, XLogP of 3.13, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6R)-6-[[3-chloro-4-(cyclohexanecarbonylamino)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 7366451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).