N-(3-hydroxy-2,2-dimethylcyclobutyl)-6-oxopyran-3-carboxamide

C12H15NO4 — CID 114631311

IUPACN-(3-hydroxy-2,2-dimethylcyclobutyl)-6-oxopyran-3-carboxamide
SMILESCC1(C)C(O)CC1NC(=O)c1ccc(=O)oc1
InChIInChI=1S/C12H15NO4/c1-12(2)8(5-9(12)14)13-11(16)7-3-4-10(15)17-6-7/h3-4,6,8-9,14H,5H2,1-2H3,(H,13,16)
InChIKeyDOBOOXDGGRQDNZ-UHFFFAOYSA-N
MW237.25 g/mol
LogP0.53
Rot. Bonds2

About N-(3-hydroxy-2,2-dimethylcyclobutyl)-6-oxopyran-3-carboxamide

N-(3-hydroxy-2,2-dimethylcyclobutyl)-6-oxopyran-3-carboxamide (PubChem CID 114631311) has the molecular formula C12H15NO4 and a molecular weight of 237.25 g/mol. Its IUPAC name is N-(3-hydroxy-2,2-dimethylcyclobutyl)-6-oxopyran-3-carboxamide.

Molecular Properties

Compound NameN-(3-hydroxy-2,2-dimethylcyclobutyl)-6-oxopyran-3-carboxamide
PubChem CID114631311
Molecular FormulaC12H15NO4
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC NameN-(3-hydroxy-2,2-dimethylcyclobutyl)-6-oxopyran-3-carboxamide
SMILESCC1(C)C(O)CC1NC(=O)c1ccc(=O)oc1
InChIInChI=1S/C12H15NO4/c1-12(2)8(5-9(12)14)13-11(16)7-3-4-10(15)17-6-7/h3-4,6,8-9,14H,5H2,1-2H3,(H,13,16)
InChIKeyDOBOOXDGGRQDNZ-UHFFFAOYSA-N
XLogP0.53
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-aminocyclobutyl)-6-oxopyran-3-carboxamide
CID 43594945
4-(2-aminoethyl)-N-(3-hydroxy-2,2-dimethylcyclobutyl)benzamide
CID 114629766
6-chloro-N-(3-hydroxy-2,2-dimethylcyclobutyl)pyridine-3-carboxamide
CID 114629337
N-(3-hydroxy-2,2-dimethylcyclobutyl)-4-(methylsulfanylmethyl)benzamide
CID 114630906
4-chloro-N-(3-hydroxy-2,2-dimethylcyclobutyl)-3-methylbenzamide
CID 114631389
N-(3-hydroxy-2,2-dimethylcyclobutyl)-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 114631273
3-bromo-4-fluoro-N-(3-hydroxy-2,2-dimethylcyclobutyl)benzamide
CID 104956529
3-chloro-4-fluoro-N-(3-hydroxy-2,2-dimethylcyclobutyl)benzamide
CID 114631205
N-(4-aminocyclohexyl)-6-oxopyran-3-carboxamide
CID 79113506
3-bromo-N-(3-hydroxy-2,2-dimethylcyclobutyl)-4-methoxybenzamide
CID 114629941
2,5-dibromo-N-(3-hydroxy-2,2-dimethylcyclobutyl)benzamide
CID 114629951
2-bromo-N-[(1S,3R)-3-hydroxy-2,2-dimethylcyclobutyl]-5-methylbenzamide
CID 129381319

Frequently Asked Questions

What is the IUPAC name of N-(3-hydroxy-2,2-dimethylcyclobutyl)-6-oxopyran-3-carboxamide?
The IUPAC name of N-(3-hydroxy-2,2-dimethylcyclobutyl)-6-oxopyran-3-carboxamide (CID 114631311) is N-(3-hydroxy-2,2-dimethylcyclobutyl)-6-oxopyran-3-carboxamide.
What is the SMILES notation for N-(3-hydroxy-2,2-dimethylcyclobutyl)-6-oxopyran-3-carboxamide?
The canonical SMILES for N-(3-hydroxy-2,2-dimethylcyclobutyl)-6-oxopyran-3-carboxamide is CC1(C)C(O)CC1NC(=O)c1ccc(=O)oc1.
What is the InChIKey of N-(3-hydroxy-2,2-dimethylcyclobutyl)-6-oxopyran-3-carboxamide?
The InChIKey is DOBOOXDGGRQDNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4/c1-12(2)8(5-9(12)14)13-11(16)7-3-4-10(15)17-6-7/h3-4,6,8-9,14H,5H2,1-2H3,(H,13,16).
What are the key properties of N-(3-hydroxy-2,2-dimethylcyclobutyl)-6-oxopyran-3-carboxamide?
N-(3-hydroxy-2,2-dimethylcyclobutyl)-6-oxopyran-3-carboxamide has a molecular weight of 237.25 g/mol, XLogP of 0.53, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-hydroxy-2,2-dimethylcyclobutyl)-6-oxopyran-3-carboxamide is sourced from PubChem (CID 114631311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).