(1S,6S)-6-(naphthalen-1-ylcarbamoyl)cyclohex-3-ene-1-carboxylate

C18H16NO3- — CID 6944650

IUPAC(1S,6S)-6-(naphthalen-1-ylcarbamoyl)cyclohex-3-ene-1-carboxylate
SMILESO=C([O-])[C@H]1CC=CC[C@@H]1C(=O)Nc1cccc2ccccc12
InChIInChI=1S/C18H17NO3/c20-17(14-9-3-4-10-15(14)18(21)22)19-16-11-5-7-12-6-1-2-8-13(12)16/h1-8,11,14-15H,9-10H2,(H,19,20)(H,21,22)/p-1/t14-,15-/m0/s1
InChIKeyVALUSFBVAXMEGU-GJZGRUSLSA-M
MW294.33 g/mol
LogP2.11
Rot. Bonds3

About (1S,6S)-6-(naphthalen-1-ylcarbamoyl)cyclohex-3-ene-1-carboxylate

(1S,6S)-6-(naphthalen-1-ylcarbamoyl)cyclohex-3-ene-1-carboxylate (PubChem CID 6944650) has the molecular formula C18H16NO3- and a molecular weight of 294.33 g/mol. Its IUPAC name is (1S,6S)-6-(naphthalen-1-ylcarbamoyl)cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Name(1S,6S)-6-(naphthalen-1-ylcarbamoyl)cyclohex-3-ene-1-carboxylate
PubChem CID6944650
Molecular FormulaC18H16NO3-
Molecular Weight294.33 g/mol
Exact Mass294.11
IUPAC Name(1S,6S)-6-(naphthalen-1-ylcarbamoyl)cyclohex-3-ene-1-carboxylate
SMILESO=C([O-])[C@H]1CC=CC[C@@H]1C(=O)Nc1cccc2ccccc12
InChIInChI=1S/C18H17NO3/c20-17(14-9-3-4-10-15(14)18(21)22)19-16-11-5-7-12-6-1-2-8-13(12)16/h1-8,11,14-15H,9-10H2,(H,19,20)(H,21,22)/p-1/t14-,15-/m0/s1
InChIKeyVALUSFBVAXMEGU-GJZGRUSLSA-M
XLogP2.11
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1R,6S)-6-(naphthalen-1-ylcarbamoyl)cyclohex-3-ene-1-carboxylate
CID 6944652
1-N-(3-hydroxypropyl)-2-N-naphthalen-1-ylcyclohex-4-ene-1,2-dicarboxamide
CID 6611830
(1S,6S)-6-[(2-chlorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 7058222
(1R,6S)-6-[(2-sulfidophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 135764407
(1S,6R)-6-[(2-propan-2-ylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 6953281
(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,6S)-6-[(2-propoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 7367038
6-[(5-hydroxynaphthalen-1-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 45331621
trans-(1R,2R)-2-(naphthalen-1-ylcarbamoyl)cyclohexane-1-carboxylic acid
CID 823443
(1S,6R)-6-[(2,6-dimethylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 7109013
(1R)-N-naphthalen-1-yl-2-phenylcyclobutane-1-carboxamide
CID 146488931

Frequently Asked Questions

What is the IUPAC name of (1S,6S)-6-(naphthalen-1-ylcarbamoyl)cyclohex-3-ene-1-carboxylate?
The IUPAC name of (1S,6S)-6-(naphthalen-1-ylcarbamoyl)cyclohex-3-ene-1-carboxylate (CID 6944650) is (1S,6S)-6-(naphthalen-1-ylcarbamoyl)cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for (1S,6S)-6-(naphthalen-1-ylcarbamoyl)cyclohex-3-ene-1-carboxylate?
The canonical SMILES for (1S,6S)-6-(naphthalen-1-ylcarbamoyl)cyclohex-3-ene-1-carboxylate is O=C([O-])[C@H]1CC=CC[C@@H]1C(=O)Nc1cccc2ccccc12.
What is the InChIKey of (1S,6S)-6-(naphthalen-1-ylcarbamoyl)cyclohex-3-ene-1-carboxylate?
The InChIKey is VALUSFBVAXMEGU-GJZGRUSLSA-M. The full InChI is InChI=1S/C18H17NO3/c20-17(14-9-3-4-10-15(14)18(21)22)19-16-11-5-7-12-6-1-2-8-13(12)16/h1-8,11,14-15H,9-10H2,(H,19,20)(H,21,22)/p-1/t14-,15-/m0/s1.
What are the key properties of (1S,6S)-6-(naphthalen-1-ylcarbamoyl)cyclohex-3-ene-1-carboxylate?
(1S,6S)-6-(naphthalen-1-ylcarbamoyl)cyclohex-3-ene-1-carboxylate has a molecular weight of 294.33 g/mol, XLogP of 2.11, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S)-6-(naphthalen-1-ylcarbamoyl)cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 6944650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).