2-[(5-methylpyridin-1-ium-2-yl)carbamoyl]cyclohexane-1-carboxylate

C14H18N2O3 — CID 4745429

IUPAC2-[(5-methylpyridin-1-ium-2-yl)carbamoyl]cyclohexane-1-carboxylate
SMILESCc1ccc(NC(=O)C2CCCCC2C(=O)[O-])[nH+]c1
InChIInChI=1S/C14H18N2O3/c1-9-6-7-12(15-8-9)16-13(17)10-4-2-3-5-11(10)14(18)19/h6-8,10-11H,2-5H2,1H3,(H,18,19)(H,15,16,17)
InChIKeyNPZXPBPVCPNFRC-UHFFFAOYSA-N
MW262.31 g/mol
LogP0.30
Rot. Bonds3

About 2-[(5-methylpyridin-1-ium-2-yl)carbamoyl]cyclohexane-1-carboxylate

2-[(5-methylpyridin-1-ium-2-yl)carbamoyl]cyclohexane-1-carboxylate (PubChem CID 4745429) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is 2-[(5-methylpyridin-1-ium-2-yl)carbamoyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Name2-[(5-methylpyridin-1-ium-2-yl)carbamoyl]cyclohexane-1-carboxylate
PubChem CID4745429
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Name2-[(5-methylpyridin-1-ium-2-yl)carbamoyl]cyclohexane-1-carboxylate
SMILESCc1ccc(NC(=O)C2CCCCC2C(=O)[O-])[nH+]c1
InChIInChI=1S/C14H18N2O3/c1-9-6-7-12(15-8-9)16-13(17)10-4-2-3-5-11(10)14(18)19/h6-8,10-11H,2-5H2,1H3,(H,18,19)(H,15,16,17)
InChIKeyNPZXPBPVCPNFRC-UHFFFAOYSA-N
XLogP0.30
TPSA83.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[4-(4-methylphenoxy)phenyl]carbamoyl]cyclohexane-1-carboxylate
CID 4990951
cis-(1S,2R)-2-[(4-methylphenyl)methylcarbamoyl]cyclohexane-1-carboxylate
CID 6943646
trans-(1S,2S)-2-[[4-[(4-methylphenyl)sulfonylamino]phenyl]carbamoyl]cyclohexane-1-carboxylate
CID 6958871
trans-(1R,2R)-2-[[(4-methylbenzoyl)amino]carbamoyl]cyclohexane-1-carboxylate
CID 7311337
trans-(1S,2S)-2-[(2,3-dimethylphenyl)carbamoyl]cyclohexane-1-carboxylate
CID 6951012
cis-(1S,2R)-2-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]cyclohexane-1-carboxylate
CID 6949082
trans-(1R,2R)-2-[(4-iodophenyl)carbamoyl]cyclohexane-1-carboxylate
CID 7312282
4-[[(1R,2R)-2-carboxylatocyclohexanecarbonyl]amino]benzoate
CID 6944194
cis-(1S,2R)-2-[(2-methyl-3-nitrophenyl)carbamoyl]cyclohexane-1-carboxylate
CID 6920123
trans-(1R,2R)-2-[(4-fluoro-2-methylphenyl)carbamoyl]cyclohexane-1-carboxylate
CID 7472991
trans-(1S,2S)-2-[(3-fluoro-4-methylphenyl)carbamoyl]cyclohexane-1-carboxylate
CID 6978659
cis-(1S,2R)-2-[[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]carbamoyl]cyclohexane-1-carboxylate
CID 11918369

Frequently Asked Questions

What is the IUPAC name of 2-[(5-methylpyridin-1-ium-2-yl)carbamoyl]cyclohexane-1-carboxylate?
The IUPAC name of 2-[(5-methylpyridin-1-ium-2-yl)carbamoyl]cyclohexane-1-carboxylate (CID 4745429) is 2-[(5-methylpyridin-1-ium-2-yl)carbamoyl]cyclohexane-1-carboxylate.
What is the SMILES notation for 2-[(5-methylpyridin-1-ium-2-yl)carbamoyl]cyclohexane-1-carboxylate?
The canonical SMILES for 2-[(5-methylpyridin-1-ium-2-yl)carbamoyl]cyclohexane-1-carboxylate is Cc1ccc(NC(=O)C2CCCCC2C(=O)[O-])[nH+]c1.
What is the InChIKey of 2-[(5-methylpyridin-1-ium-2-yl)carbamoyl]cyclohexane-1-carboxylate?
The InChIKey is NPZXPBPVCPNFRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3/c1-9-6-7-12(15-8-9)16-13(17)10-4-2-3-5-11(10)14(18)19/h6-8,10-11H,2-5H2,1H3,(H,18,19)(H,15,16,17).
What are the key properties of 2-[(5-methylpyridin-1-ium-2-yl)carbamoyl]cyclohexane-1-carboxylate?
2-[(5-methylpyridin-1-ium-2-yl)carbamoyl]cyclohexane-1-carboxylate has a molecular weight of 262.31 g/mol, XLogP of 0.30, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methylpyridin-1-ium-2-yl)carbamoyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 4745429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).