N-(3-hydroxybutan-2-yl)-7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide

C14H23NO3 — CID 135009546

IUPACN-(3-hydroxybutan-2-yl)-7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide
SMILESCC(O)C(C)NC(=O)C12CCC(CC1=O)C2(C)C
InChIInChI=1S/C14H23NO3/c1-8(9(2)16)15-12(18)14-6-5-10(7-11(14)17)13(14,3)4/h8-10,16H,5-7H2,1-4H3,(H,15,18)
InChIKeyGRERQIOSIIZJED-UHFFFAOYSA-N
MW253.34 g/mol
LogP1.27
Rot. Bonds3

About N-(3-hydroxybutan-2-yl)-7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide

N-(3-hydroxybutan-2-yl)-7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide (PubChem CID 135009546) has the molecular formula C14H23NO3 and a molecular weight of 253.34 g/mol. Its IUPAC name is N-(3-hydroxybutan-2-yl)-7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide.

Molecular Properties

Compound NameN-(3-hydroxybutan-2-yl)-7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide
PubChem CID135009546
Molecular FormulaC14H23NO3
Molecular Weight253.34 g/mol
Exact Mass253.17
IUPAC NameN-(3-hydroxybutan-2-yl)-7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide
SMILESCC(O)C(C)NC(=O)C12CCC(CC1=O)C2(C)C
InChIInChI=1S/C14H23NO3/c1-8(9(2)16)15-12(18)14-6-5-10(7-11(14)17)13(14,3)4/h8-10,16H,5-7H2,1-4H3,(H,15,18)
InChIKeyGRERQIOSIIZJED-UHFFFAOYSA-N
XLogP1.27
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-hydroxybutan-2-yl)-7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide?
The IUPAC name of N-(3-hydroxybutan-2-yl)-7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide (CID 135009546) is N-(3-hydroxybutan-2-yl)-7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide.
What is the SMILES notation for N-(3-hydroxybutan-2-yl)-7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide?
The canonical SMILES for N-(3-hydroxybutan-2-yl)-7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide is CC(O)C(C)NC(=O)C12CCC(CC1=O)C2(C)C.
What is the InChIKey of N-(3-hydroxybutan-2-yl)-7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide?
The InChIKey is GRERQIOSIIZJED-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO3/c1-8(9(2)16)15-12(18)14-6-5-10(7-11(14)17)13(14,3)4/h8-10,16H,5-7H2,1-4H3,(H,15,18).
What are the key properties of N-(3-hydroxybutan-2-yl)-7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide?
N-(3-hydroxybutan-2-yl)-7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide has a molecular weight of 253.34 g/mol, XLogP of 1.27, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-hydroxybutan-2-yl)-7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide is sourced from PubChem (CID 135009546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).