N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2,2-dimethylcyclohexane-1-carboxamide

C14H27NO3 — CID 107299242

IUPACN-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2,2-dimethylcyclohexane-1-carboxamide
SMILESCCC(CO)(CO)NC(=O)C1CCCCC1(C)C
InChIInChI=1S/C14H27NO3/c1-4-14(9-16,10-17)15-12(18)11-7-5-6-8-13(11,2)3/h11,16-17H,4-10H2,1-3H3,(H,15,18)
InChIKeyZWXWRFDQRPWFJR-UHFFFAOYSA-N
MW257.37 g/mol
LogP1.45
Rot. Bonds5

About N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2,2-dimethylcyclohexane-1-carboxamide

N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2,2-dimethylcyclohexane-1-carboxamide (PubChem CID 107299242) has the molecular formula C14H27NO3 and a molecular weight of 257.37 g/mol. Its IUPAC name is N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2,2-dimethylcyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2,2-dimethylcyclohexane-1-carboxamide
PubChem CID107299242
Molecular FormulaC14H27NO3
Molecular Weight257.37 g/mol
Exact Mass257.20
IUPAC NameN-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2,2-dimethylcyclohexane-1-carboxamide
SMILESCCC(CO)(CO)NC(=O)C1CCCCC1(C)C
InChIInChI=1S/C14H27NO3/c1-4-14(9-16,10-17)15-12(18)11-7-5-6-8-13(11,2)3/h11,16-17H,4-10H2,1-3H3,(H,15,18)
InChIKeyZWXWRFDQRPWFJR-UHFFFAOYSA-N
XLogP1.45
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.37
LogP ≤ 51.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2,2-dimethylcyclohexane-1-carboxamide
CID 114008358
N-(3-cyanopentan-3-yl)-2,2-dimethylcyclohexane-1-carboxamide
CID 107178540
N-(1-amino-1-hydroxyimino-2-methylbutan-2-yl)-2,2-dimethylcyclohexane-1-carboxamide
CID 107182742
N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]cyclohexanecarboxamide
CID 59903021
N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2,2-dimethylcyclopropane-1-carboxamide
CID 107846961
N-hydroxy-2,2-dimethylcyclohexane-1-carboxamide
CID 87324456
2-[[(2,2-dimethylcyclohexanecarbonyl)amino]methyl]-2-ethylbutanoic acid
CID 107175829
N-(1,3-dichloro-2-methylpropan-2-yl)-2,2-dimethylcyclopentane-1-carboxamide
CID 107184249
N-(3-hydroxy-2,3-dimethylbutan-2-yl)-2,2-dimethylcyclopentane-1-carboxamide
CID 104920580
2,2-dimethyl-N-(2-oxopropyl)cyclohexane-1-carboxamide
CID 107178834
3-[(2,2-dimethylcyclopentanecarbonyl)amino]-3-methylbutanoic acid
CID 107175586
N-(3-chloropropyl)-2,2-dimethylcyclohexane-1-carboxamide
CID 107179984

Frequently Asked Questions

What is the IUPAC name of N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2,2-dimethylcyclohexane-1-carboxamide?
The IUPAC name of N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2,2-dimethylcyclohexane-1-carboxamide (CID 107299242) is N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2,2-dimethylcyclohexane-1-carboxamide.
What is the SMILES notation for N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2,2-dimethylcyclohexane-1-carboxamide?
The canonical SMILES for N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2,2-dimethylcyclohexane-1-carboxamide is CCC(CO)(CO)NC(=O)C1CCCCC1(C)C.
What is the InChIKey of N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2,2-dimethylcyclohexane-1-carboxamide?
The InChIKey is ZWXWRFDQRPWFJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO3/c1-4-14(9-16,10-17)15-12(18)11-7-5-6-8-13(11,2)3/h11,16-17H,4-10H2,1-3H3,(H,15,18).
What are the key properties of N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2,2-dimethylcyclohexane-1-carboxamide?
N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2,2-dimethylcyclohexane-1-carboxamide has a molecular weight of 257.37 g/mol, XLogP of 1.45, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2,2-dimethylcyclohexane-1-carboxamide is sourced from PubChem (CID 107299242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).