(1S,6R)-6-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid

C17H19NO3 — CID 104962060

IUPAC(1S,6R)-6-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)[C@H]1CC=CC[C@H]1C(=O)NCC1Cc2ccccc21
InChIInChI=1S/C17H19NO3/c19-16(14-7-3-4-8-15(14)17(20)21)18-10-12-9-11-5-1-2-6-13(11)12/h1-6,12,14-15H,7-10H2,(H,18,19)(H,20,21)/t12?,14-,15+/m1/s1
InChIKeySQGFCGZLJAFXJF-UCWKZMIHSA-N
MW285.34 g/mol
LogP2.11
Rot. Bonds4

About (1S,6R)-6-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid

(1S,6R)-6-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid (PubChem CID 104962060) has the molecular formula C17H19NO3 and a molecular weight of 285.34 g/mol. Its IUPAC name is (1S,6R)-6-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,6R)-6-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
PubChem CID104962060
Molecular FormulaC17H19NO3
Molecular Weight285.34 g/mol
Exact Mass285.14
IUPAC Name(1S,6R)-6-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)[C@H]1CC=CC[C@H]1C(=O)NCC1Cc2ccccc21
InChIInChI=1S/C17H19NO3/c19-16(14-7-3-4-8-15(14)17(20)21)18-10-12-9-11-5-1-2-6-13(11)12/h1-6,12,14-15H,7-10H2,(H,18,19)(H,20,21)/t12?,14-,15+/m1/s1
InChIKeySQGFCGZLJAFXJF-UCWKZMIHSA-N
XLogP2.11
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,6R)-6-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1S,6R)-6-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid (CID 104962060) is (1S,6R)-6-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1S,6R)-6-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1S,6R)-6-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid is O=C(O)[C@H]1CC=CC[C@H]1C(=O)NCC1Cc2ccccc21.
What is the InChIKey of (1S,6R)-6-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
The InChIKey is SQGFCGZLJAFXJF-UCWKZMIHSA-N. The full InChI is InChI=1S/C17H19NO3/c19-16(14-7-3-4-8-15(14)17(20)21)18-10-12-9-11-5-1-2-6-13(11)12/h1-6,12,14-15H,7-10H2,(H,18,19)(H,20,21)/t12?,14-,15+/m1/s1.
What are the key properties of (1S,6R)-6-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
(1S,6R)-6-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid has a molecular weight of 285.34 g/mol, XLogP of 2.11, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-6-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 104962060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).