N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2,2-dimethylcyclohexane-1-carboxamide

C13H25NO4 — CID 114008358

IUPACN-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2,2-dimethylcyclohexane-1-carboxamide
SMILESCC1(C)CCCCC1C(=O)NC(CO)(CO)CO
InChIInChI=1S/C13H25NO4/c1-12(2)6-4-3-5-10(12)11(18)14-13(7-15,8-16)9-17/h10,15-17H,3-9H2,1-2H3,(H,14,18)
InChIKeyAYDOBYKNSOUYTO-UHFFFAOYSA-N
MW259.35 g/mol
LogP0.03
Rot. Bonds5

About N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2,2-dimethylcyclohexane-1-carboxamide

N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2,2-dimethylcyclohexane-1-carboxamide (PubChem CID 114008358) has the molecular formula C13H25NO4 and a molecular weight of 259.35 g/mol. Its IUPAC name is N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2,2-dimethylcyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2,2-dimethylcyclohexane-1-carboxamide
PubChem CID114008358
Molecular FormulaC13H25NO4
Molecular Weight259.35 g/mol
Exact Mass259.18
IUPAC NameN-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2,2-dimethylcyclohexane-1-carboxamide
SMILESCC1(C)CCCCC1C(=O)NC(CO)(CO)CO
InChIInChI=1S/C13H25NO4/c1-12(2)6-4-3-5-10(12)11(18)14-13(7-15,8-16)9-17/h10,15-17H,3-9H2,1-2H3,(H,14,18)
InChIKeyAYDOBYKNSOUYTO-UHFFFAOYSA-N
XLogP0.03
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 50.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2,2-dimethylcyclohexane-1-carboxamide
CID 107299242
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
N-(3-cyanopentan-3-yl)-2,2-dimethylcyclohexane-1-carboxamide
CID 107178540
N-(1,3-dichloro-2-methylpropan-2-yl)-2,2-dimethylcyclopentane-1-carboxamide
CID 107184249
2,2-dimethyl-N-(2-oxopropyl)cyclohexane-1-carboxamide
CID 107178834
N-(3-hydroxy-2,3-dimethylbutan-2-yl)-2,2-dimethylcyclopentane-1-carboxamide
CID 104920580
3-[(2,2-dimethylcyclopentanecarbonyl)amino]-3-methylbutanoic acid
CID 107175586
N-(3-chloropropyl)-2,2-dimethylcyclohexane-1-carboxamide
CID 107179984
N-(1-amino-1-hydroxyimino-2-methylbutan-2-yl)-2,2-dimethylcyclohexane-1-carboxamide
CID 107182742
(2R)-2-[(2,2-dimethylcyclohexanecarbonyl)amino]propanoic acid
CID 107175360
N-(1-hydroxy-3-methylbutan-2-yl)-2,2-dimethylcyclohexane-1-carboxamide
CID 107180427

Frequently Asked Questions

What is the IUPAC name of N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2,2-dimethylcyclohexane-1-carboxamide?
The IUPAC name of N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2,2-dimethylcyclohexane-1-carboxamide (CID 114008358) is N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2,2-dimethylcyclohexane-1-carboxamide.
What is the SMILES notation for N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2,2-dimethylcyclohexane-1-carboxamide?
The canonical SMILES for N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2,2-dimethylcyclohexane-1-carboxamide is CC1(C)CCCCC1C(=O)NC(CO)(CO)CO.
What is the InChIKey of N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2,2-dimethylcyclohexane-1-carboxamide?
The InChIKey is AYDOBYKNSOUYTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO4/c1-12(2)6-4-3-5-10(12)11(18)14-13(7-15,8-16)9-17/h10,15-17H,3-9H2,1-2H3,(H,14,18).
What are the key properties of N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2,2-dimethylcyclohexane-1-carboxamide?
N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2,2-dimethylcyclohexane-1-carboxamide has a molecular weight of 259.35 g/mol, XLogP of 0.03, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2,2-dimethylcyclohexane-1-carboxamide is sourced from PubChem (CID 114008358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).