(1S,6R)-6-[(2,6-dimethyl-3-pyridinyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid

C15H18N2O3 — CID 104962558

IUPAC(1S,6R)-6-[(2,6-dimethyl-3-pyridinyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCc1ccc(NC(=O)[C@@H]2CC=CC[C@@H]2C(=O)O)c(C)n1
InChIInChI=1S/C15H18N2O3/c1-9-7-8-13(10(2)16-9)17-14(18)11-5-3-4-6-12(11)15(19)20/h3-4,7-8,11-12H,5-6H2,1-2H3,(H,17,18)(H,19,20)/t11-,12+/m1/s1
InChIKeyBKIDEWGLGHGUPF-NEPJUHHUSA-N
MW274.32 g/mol
LogP2.30
Rot. Bonds3

About (1S,6R)-6-[(2,6-dimethyl-3-pyridinyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid

(1S,6R)-6-[(2,6-dimethyl-3-pyridinyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 104962558) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is (1S,6R)-6-[(2,6-dimethyl-3-pyridinyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,6R)-6-[(2,6-dimethyl-3-pyridinyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID104962558
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Name(1S,6R)-6-[(2,6-dimethyl-3-pyridinyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCc1ccc(NC(=O)[C@@H]2CC=CC[C@@H]2C(=O)O)c(C)n1
InChIInChI=1S/C15H18N2O3/c1-9-7-8-13(10(2)16-9)17-14(18)11-5-3-4-6-12(11)15(19)20/h3-4,7-8,11-12H,5-6H2,1-2H3,(H,17,18)(H,19,20)/t11-,12+/m1/s1
InChIKeyBKIDEWGLGHGUPF-NEPJUHHUSA-N
XLogP2.30
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 ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1R,6R)-6-[(2-chloro-4-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 40872987
6-[(1,3-dimethylpyrazol-4-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 19620255
(1R,6R)-6-[(2,5-dimethylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 690367
6-[(2-methoxy-4-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 60934329
6-[(1,5-dimethylpyrazol-4-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 19575772
3-[[(1S,6S)-6-carboxycyclohex-3-ene-1-carbonyl]amino]-4-methylbenzoic acid
CID 747110
(1S,6R)-6-[(2,6-dimethylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 7109014
(1R,6R)-6-[(2-ethylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 790829
6-[(2-ethylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 2865228
6-[(2-acetylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 45330903
cis-(1R,3S)-3-[(2,6-dimethyl-3-pyridinyl)carbamoylamino]cyclopentane-1-carboxylic acid
CID 106319865
6-[(2-methyl-4-nitrophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 45331123

Frequently Asked Questions

What is the IUPAC name of (1S,6R)-6-[(2,6-dimethyl-3-pyridinyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1S,6R)-6-[(2,6-dimethyl-3-pyridinyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 104962558) is (1S,6R)-6-[(2,6-dimethyl-3-pyridinyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1S,6R)-6-[(2,6-dimethyl-3-pyridinyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1S,6R)-6-[(2,6-dimethyl-3-pyridinyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid is Cc1ccc(NC(=O)[C@@H]2CC=CC[C@@H]2C(=O)O)c(C)n1.
What is the InChIKey of (1S,6R)-6-[(2,6-dimethyl-3-pyridinyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is BKIDEWGLGHGUPF-NEPJUHHUSA-N. The full InChI is InChI=1S/C15H18N2O3/c1-9-7-8-13(10(2)16-9)17-14(18)11-5-3-4-6-12(11)15(19)20/h3-4,7-8,11-12H,5-6H2,1-2H3,(H,17,18)(H,19,20)/t11-,12+/m1/s1.
What are the key properties of (1S,6R)-6-[(2,6-dimethyl-3-pyridinyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
(1S,6R)-6-[(2,6-dimethyl-3-pyridinyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 274.32 g/mol, XLogP of 2.30, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-6-[(2,6-dimethyl-3-pyridinyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 104962558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).