(1S,6S)-6-[[2-[(3-chlorophenyl)carbamoyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate

C21H18ClN2O4- — CID 6958335

IUPAC(1S,6S)-6-[[2-[(3-chlorophenyl)carbamoyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate
SMILESO=C(Nc1cccc(Cl)c1)c1ccccc1NC(=O)[C@H]1CC=CC[C@@H]1C(=O)[O-]
InChIInChI=1S/C21H19ClN2O4/c22-13-6-5-7-14(12-13)23-20(26)17-10-3-4-11-18(17)24-19(25)15-8-1-2-9-16(15)21(27)28/h1-7,10-12,15-16H,8-9H2,(H,23,26)(H,24,25)(H,27,28)/p-1/t15-,16-/m0/s1
InChIKeyKQVDWPPEMYQEEN-HOTGVXAUSA-M
MW397.84 g/mol
LogP2.86
Rot. Bonds5

About (1S,6S)-6-[[2-[(3-chlorophenyl)carbamoyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate

(1S,6S)-6-[[2-[(3-chlorophenyl)carbamoyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate (PubChem CID 6958335) has the molecular formula C21H18ClN2O4- and a molecular weight of 397.84 g/mol. Its IUPAC name is (1S,6S)-6-[[2-[(3-chlorophenyl)carbamoyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Name(1S,6S)-6-[[2-[(3-chlorophenyl)carbamoyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate
PubChem CID6958335
Molecular FormulaC21H18ClN2O4-
Molecular Weight397.84 g/mol
Exact Mass397.10
IUPAC Name(1S,6S)-6-[[2-[(3-chlorophenyl)carbamoyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate
SMILESO=C(Nc1cccc(Cl)c1)c1ccccc1NC(=O)[C@H]1CC=CC[C@@H]1C(=O)[O-]
InChIInChI=1S/C21H19ClN2O4/c22-13-6-5-7-14(12-13)23-20(26)17-10-3-4-11-18(17)24-19(25)15-8-1-2-9-16(15)21(27)28/h1-7,10-12,15-16H,8-9H2,(H,23,26)(H,24,25)(H,27,28)/p-1/t15-,16-/m0/s1
InChIKeyKQVDWPPEMYQEEN-HOTGVXAUSA-M
XLogP2.86
TPSA98.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.84
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(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-carboxylic acid
CID 982144
(1R,6R)-6-[[2-[(4-propan-2-ylphenyl)carbamoyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate
CID 6958236
cis-(1R,2S)-2-[[2-[(3-chlorophenyl)carbamoyl]phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 982056
(1S,6R)-6-[[2-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 981977
(1S,6S)-6-[(2-chlorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 7058222
(1S,6S)-6-[[2-(benzylcarbamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate
CID 6958323
6-[[2-(benzylcarbamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate
CID 78429350
(1R,6R)-6-[(2,5-dichlorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 6944635
3-[[(1R,6R)-6-carboxylatocyclohex-3-ene-1-carbonyl]amino]benzoate
CID 6941557
methyl 2-[[2-[(3-chlorophenyl)carbamoyl]cyclopropanecarbonyl]amino]benzoate
CID 109142893
6-[(3-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 4745378

Frequently Asked Questions

What is the IUPAC name of (1S,6S)-6-[[2-[(3-chlorophenyl)carbamoyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate?
The IUPAC name of (1S,6S)-6-[[2-[(3-chlorophenyl)carbamoyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate (CID 6958335) is (1S,6S)-6-[[2-[(3-chlorophenyl)carbamoyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for (1S,6S)-6-[[2-[(3-chlorophenyl)carbamoyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate?
The canonical SMILES for (1S,6S)-6-[[2-[(3-chlorophenyl)carbamoyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate is O=C(Nc1cccc(Cl)c1)c1ccccc1NC(=O)[C@H]1CC=CC[C@@H]1C(=O)[O-].
What is the InChIKey of (1S,6S)-6-[[2-[(3-chlorophenyl)carbamoyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate?
The InChIKey is KQVDWPPEMYQEEN-HOTGVXAUSA-M. The full InChI is InChI=1S/C21H19ClN2O4/c22-13-6-5-7-14(12-13)23-20(26)17-10-3-4-11-18(17)24-19(25)15-8-1-2-9-16(15)21(27)28/h1-7,10-12,15-16H,8-9H2,(H,23,26)(H,24,25)(H,27,28)/p-1/t15-,16-/m0/s1.
What are the key properties of (1S,6S)-6-[[2-[(3-chlorophenyl)carbamoyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate?
(1S,6S)-6-[[2-[(3-chlorophenyl)carbamoyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate has a molecular weight of 397.84 g/mol, XLogP of 2.86, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S)-6-[[2-[(3-chlorophenyl)carbamoyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 6958335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).