(1R,2S,6R)-2,4-dimethyl-6-(pyridin-3-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid

C15H18N2O3 — CID 782180

IUPAC(1R,2S,6R)-2,4-dimethyl-6-(pyridin-3-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
SMILESCC1=C[C@H](C)[C@@H](C(=O)O)[C@H](C(=O)Nc2cccnc2)C1
InChIInChI=1S/C15H18N2O3/c1-9-6-10(2)13(15(19)20)12(7-9)14(18)17-11-4-3-5-16-8-11/h3-6,8,10,12-13H,7H2,1-2H3,(H,17,18)(H,19,20)/t10-,12+,13+/m0/s1
InChIKeyBPTDYORIUWSERV-CYZMBNFOSA-N
MW274.32 g/mol
LogP2.32
Rot. Bonds3

About (1R,2S,6R)-2,4-dimethyl-6-(pyridin-3-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid

(1R,2S,6R)-2,4-dimethyl-6-(pyridin-3-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid (PubChem CID 782180) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is (1R,2S,6R)-2,4-dimethyl-6-(pyridin-3-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,6R)-2,4-dimethyl-6-(pyridin-3-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
PubChem CID782180
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Name(1R,2S,6R)-2,4-dimethyl-6-(pyridin-3-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
SMILESCC1=C[C@H](C)[C@@H](C(=O)O)[C@H](C(=O)Nc2cccnc2)C1
InChIInChI=1S/C15H18N2O3/c1-9-6-10(2)13(15(19)20)12(7-9)14(18)17-11-4-3-5-16-8-11/h3-6,8,10,12-13H,7H2,1-2H3,(H,17,18)(H,19,20)/t10-,12+,13+/m0/s1
InChIKeyBPTDYORIUWSERV-CYZMBNFOSA-N
XLogP2.32
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 (1R,2S,6R)-2,4-dimethyl-6-(pyridin-3-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1R,2S,6R)-2,4-dimethyl-6-(pyridin-3-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid (CID 782180) is (1R,2S,6R)-2,4-dimethyl-6-(pyridin-3-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1R,2S,6R)-2,4-dimethyl-6-(pyridin-3-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1R,2S,6R)-2,4-dimethyl-6-(pyridin-3-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid is CC1=C[C@H](C)[C@@H](C(=O)O)[C@H](C(=O)Nc2cccnc2)C1.
What is the InChIKey of (1R,2S,6R)-2,4-dimethyl-6-(pyridin-3-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
The InChIKey is BPTDYORIUWSERV-CYZMBNFOSA-N. The full InChI is InChI=1S/C15H18N2O3/c1-9-6-10(2)13(15(19)20)12(7-9)14(18)17-11-4-3-5-16-8-11/h3-6,8,10,12-13H,7H2,1-2H3,(H,17,18)(H,19,20)/t10-,12+,13+/m0/s1.
What are the key properties of (1R,2S,6R)-2,4-dimethyl-6-(pyridin-3-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
(1R,2S,6R)-2,4-dimethyl-6-(pyridin-3-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid has a molecular weight of 274.32 g/mol, XLogP of 2.32, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6R)-2,4-dimethyl-6-(pyridin-3-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 782180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).