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

C22H21N2O4- — CID 6958323

IUPAC(1S,6S)-6-[[2-(benzylcarbamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate
SMILESO=C(NCc1ccccc1)c1ccccc1NC(=O)[C@H]1CC=CC[C@@H]1C(=O)[O-]
InChIInChI=1S/C22H22N2O4/c25-20(23-14-15-8-2-1-3-9-15)18-12-6-7-13-19(18)24-21(26)16-10-4-5-11-17(16)22(27)28/h1-9,12-13,16-17H,10-11,14H2,(H,23,25)(H,24,26)(H,27,28)/p-1/t16-,17-/m0/s1
InChIKeyPGHBWNIFUFUOMK-IRXDYDNUSA-M
MW377.42 g/mol
LogP1.89
Rot. Bonds6

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

(1S,6S)-6-[[2-(benzylcarbamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate (PubChem CID 6958323) has the molecular formula C22H21N2O4- and a molecular weight of 377.42 g/mol. Its IUPAC name is (1S,6S)-6-[[2-(benzylcarbamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Name(1S,6S)-6-[[2-(benzylcarbamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate
PubChem CID6958323
Molecular FormulaC22H21N2O4-
Molecular Weight377.42 g/mol
Exact Mass377.15
IUPAC Name(1S,6S)-6-[[2-(benzylcarbamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate
SMILESO=C(NCc1ccccc1)c1ccccc1NC(=O)[C@H]1CC=CC[C@@H]1C(=O)[O-]
InChIInChI=1S/C22H22N2O4/c25-20(23-14-15-8-2-1-3-9-15)18-12-6-7-13-19(18)24-21(26)16-10-4-5-11-17(16)22(27)28/h1-9,12-13,16-17H,10-11,14H2,(H,23,25)(H,24,26)(H,27,28)/p-1/t16-,17-/m0/s1
InChIKeyPGHBWNIFUFUOMK-IRXDYDNUSA-M
XLogP1.89
TPSA98.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.42
LogP ≤ 51.89
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

6-[[2-(benzylcarbamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate
CID 78429350
(1S,6S)-6-[[2-(2-phenylethylcarbamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 1236317
6-[[2-(furan-2-ylmethylcarbamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 4592767
(1S,6S)-6-(naphthalen-1-ylcarbamoyl)cyclohex-3-ene-1-carboxylate
CID 6944650
(1R,6S)-6-(naphthalen-1-ylcarbamoyl)cyclohex-3-ene-1-carboxylate
CID 6944652
(1S,6R)-6-[[2-[(2,3-dichlorophenyl)carbamoyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate
CID 6975293
(1S,6S)-6-[[2-(methylcarbamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 8893563
(1R,6R)-6-[[2-[(4-propan-2-ylphenyl)carbamoyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate
CID 6958236
(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
(1S,6S)-6-[(4-fluorophenyl)methylcarbamoyl]cyclohex-3-ene-1-carboxylate
CID 7550139
(1S,6R)-6-[(4-fluorophenyl)methylcarbamoyl]cyclohex-3-ene-1-carboxylate
CID 7550137

Frequently Asked Questions

What is the IUPAC name of (1S,6S)-6-[[2-(benzylcarbamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate?
The IUPAC name of (1S,6S)-6-[[2-(benzylcarbamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate (CID 6958323) is (1S,6S)-6-[[2-(benzylcarbamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for (1S,6S)-6-[[2-(benzylcarbamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate?
The canonical SMILES for (1S,6S)-6-[[2-(benzylcarbamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate is O=C(NCc1ccccc1)c1ccccc1NC(=O)[C@H]1CC=CC[C@@H]1C(=O)[O-].
What is the InChIKey of (1S,6S)-6-[[2-(benzylcarbamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate?
The InChIKey is PGHBWNIFUFUOMK-IRXDYDNUSA-M. The full InChI is InChI=1S/C22H22N2O4/c25-20(23-14-15-8-2-1-3-9-15)18-12-6-7-13-19(18)24-21(26)16-10-4-5-11-17(16)22(27)28/h1-9,12-13,16-17H,10-11,14H2,(H,23,25)(H,24,26)(H,27,28)/p-1/t16-,17-/m0/s1.
What are the key properties of (1S,6S)-6-[[2-(benzylcarbamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate?
(1S,6S)-6-[[2-(benzylcarbamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate has a molecular weight of 377.42 g/mol, XLogP of 1.89, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S)-6-[[2-(benzylcarbamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 6958323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).