N-(3-hydroxy-2,2-dimethylcyclobutyl)-4-oxocyclohexane-1-carboxamide

C13H21NO3 — CID 126811979

IUPACN-(3-hydroxy-2,2-dimethylcyclobutyl)-4-oxocyclohexane-1-carboxamide
SMILESCC1(C)C(O)CC1NC(=O)C1CCC(=O)CC1
InChIInChI=1S/C13H21NO3/c1-13(2)10(7-11(13)16)14-12(17)8-3-5-9(15)6-4-8/h8,10-11,16H,3-7H2,1-2H3,(H,14,17)
InChIKeyIGGMWNPBKMCCKI-UHFFFAOYSA-N
MW239.31 g/mol
LogP1.02
Rot. Bonds2

About N-(3-hydroxy-2,2-dimethylcyclobutyl)-4-oxocyclohexane-1-carboxamide

N-(3-hydroxy-2,2-dimethylcyclobutyl)-4-oxocyclohexane-1-carboxamide (PubChem CID 126811979) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is N-(3-hydroxy-2,2-dimethylcyclobutyl)-4-oxocyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-(3-hydroxy-2,2-dimethylcyclobutyl)-4-oxocyclohexane-1-carboxamide
PubChem CID126811979
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC NameN-(3-hydroxy-2,2-dimethylcyclobutyl)-4-oxocyclohexane-1-carboxamide
SMILESCC1(C)C(O)CC1NC(=O)C1CCC(=O)CC1
InChIInChI=1S/C13H21NO3/c1-13(2)10(7-11(13)16)14-12(17)8-3-5-9(15)6-4-8/h8,10-11,16H,3-7H2,1-2H3,(H,14,17)
InChIKeyIGGMWNPBKMCCKI-UHFFFAOYSA-N
XLogP1.02
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(3-hydroxy-2,2-dimethylcyclobutyl)-4-oxocyclohexane-1-carboxamide?
The IUPAC name of N-(3-hydroxy-2,2-dimethylcyclobutyl)-4-oxocyclohexane-1-carboxamide (CID 126811979) is N-(3-hydroxy-2,2-dimethylcyclobutyl)-4-oxocyclohexane-1-carboxamide.
What is the SMILES notation for N-(3-hydroxy-2,2-dimethylcyclobutyl)-4-oxocyclohexane-1-carboxamide?
The canonical SMILES for N-(3-hydroxy-2,2-dimethylcyclobutyl)-4-oxocyclohexane-1-carboxamide is CC1(C)C(O)CC1NC(=O)C1CCC(=O)CC1.
What is the InChIKey of N-(3-hydroxy-2,2-dimethylcyclobutyl)-4-oxocyclohexane-1-carboxamide?
The InChIKey is IGGMWNPBKMCCKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3/c1-13(2)10(7-11(13)16)14-12(17)8-3-5-9(15)6-4-8/h8,10-11,16H,3-7H2,1-2H3,(H,14,17).
What are the key properties of N-(3-hydroxy-2,2-dimethylcyclobutyl)-4-oxocyclohexane-1-carboxamide?
N-(3-hydroxy-2,2-dimethylcyclobutyl)-4-oxocyclohexane-1-carboxamide has a molecular weight of 239.31 g/mol, XLogP of 1.02, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-hydroxy-2,2-dimethylcyclobutyl)-4-oxocyclohexane-1-carboxamide is sourced from PubChem (CID 126811979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).