3-(3,3-dimethylbutan-2-ylcarbamoyl)cyclohexane-1-carboxylic acid

C14H25NO3 — CID 115978031

IUPAC3-(3,3-dimethylbutan-2-ylcarbamoyl)cyclohexane-1-carboxylic acid
SMILESCC(NC(=O)C1CCCC(C(=O)O)C1)C(C)(C)C
InChIInChI=1S/C14H25NO3/c1-9(14(2,3)4)15-12(16)10-6-5-7-11(8-10)13(17)18/h9-11H,5-8H2,1-4H3,(H,15,16)(H,17,18)
InChIKeyYRFHJULAELIQSV-UHFFFAOYSA-N
MW255.36 g/mol
LogP2.43
Rot. Bonds3

About 3-(3,3-dimethylbutan-2-ylcarbamoyl)cyclohexane-1-carboxylic acid

3-(3,3-dimethylbutan-2-ylcarbamoyl)cyclohexane-1-carboxylic acid (PubChem CID 115978031) has the molecular formula C14H25NO3 and a molecular weight of 255.36 g/mol. Its IUPAC name is 3-(3,3-dimethylbutan-2-ylcarbamoyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-(3,3-dimethylbutan-2-ylcarbamoyl)cyclohexane-1-carboxylic acid
PubChem CID115978031
Molecular FormulaC14H25NO3
Molecular Weight255.36 g/mol
Exact Mass255.18
IUPAC Name3-(3,3-dimethylbutan-2-ylcarbamoyl)cyclohexane-1-carboxylic acid
SMILESCC(NC(=O)C1CCCC(C(=O)O)C1)C(C)(C)C
InChIInChI=1S/C14H25NO3/c1-9(14(2,3)4)15-12(16)10-6-5-7-11(8-10)13(17)18/h9-11H,5-8H2,1-4H3,(H,15,16)(H,17,18)
InChIKeyYRFHJULAELIQSV-UHFFFAOYSA-N
XLogP2.43
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-N-(3,3-dimethylbutan-2-yl)piperidine-3-carboxamide
CID 104828245
3-[(4,4-dimethyl-3-oxopentan-2-yl)carbamoyl]cyclopentane-1-carboxylic acid
CID 176949294
cyclohexane-1,3-dicarboxylic acid;hydrochloride
CID 66831314
(3S)-3-(methylcarbamoyl)cyclohexane-1-carboxylic acid
CID 54034306
3-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 63782619
3-(1-piperidin-1-ylpropan-2-ylcarbamoyl)cyclohexane-1-carboxylic acid
CID 63782980
3-(4-methylsulfinylbutan-2-ylcarbamoyl)cyclohexane-1-carboxylic acid
CID 113493690
3-(octan-2-ylcarbamoyl)cyclohexane-1-carboxylic acid
CID 63784683
(3R)-5-(propan-2-ylcarbamoyl)cyclohexane-1,3-dicarboxylic acid
CID 71289873
3-[1-(4-fluorophenyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 63783147
3-[3,3-dimethylbutan-2-yl(methyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 55234824
cis-(1S,3R)-3-[[(1S)-1-(2-methylphenyl)ethyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 124552970

Frequently Asked Questions

What is the IUPAC name of 3-(3,3-dimethylbutan-2-ylcarbamoyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 3-(3,3-dimethylbutan-2-ylcarbamoyl)cyclohexane-1-carboxylic acid (CID 115978031) is 3-(3,3-dimethylbutan-2-ylcarbamoyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-(3,3-dimethylbutan-2-ylcarbamoyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-(3,3-dimethylbutan-2-ylcarbamoyl)cyclohexane-1-carboxylic acid is CC(NC(=O)C1CCCC(C(=O)O)C1)C(C)(C)C.
What is the InChIKey of 3-(3,3-dimethylbutan-2-ylcarbamoyl)cyclohexane-1-carboxylic acid?
The InChIKey is YRFHJULAELIQSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO3/c1-9(14(2,3)4)15-12(16)10-6-5-7-11(8-10)13(17)18/h9-11H,5-8H2,1-4H3,(H,15,16)(H,17,18).
What are the key properties of 3-(3,3-dimethylbutan-2-ylcarbamoyl)cyclohexane-1-carboxylic acid?
3-(3,3-dimethylbutan-2-ylcarbamoyl)cyclohexane-1-carboxylic acid has a molecular weight of 255.36 g/mol, XLogP of 2.43, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-dimethylbutan-2-ylcarbamoyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 115978031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).