N-butyl-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide

C15H25NO2 — CID 3762530

IUPACN-butyl-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide
SMILESCCCCNC(=O)C12CCC(C)(C(=O)C1)C2(C)C
InChIInChI=1S/C15H25NO2/c1-5-6-9-16-12(18)15-8-7-14(4,11(17)10-15)13(15,2)3/h5-10H2,1-4H3,(H,16,18)
InChIKeyZXBMDTNZXPVGDL-UHFFFAOYSA-N
MW251.37 g/mol
LogP2.69
Rot. Bonds4

About N-butyl-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide

N-butyl-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide (PubChem CID 3762530) has the molecular formula C15H25NO2 and a molecular weight of 251.37 g/mol. Its IUPAC name is N-butyl-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide.

Molecular Properties

Compound NameN-butyl-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide
PubChem CID3762530
Molecular FormulaC15H25NO2
Molecular Weight251.37 g/mol
Exact Mass251.19
IUPAC NameN-butyl-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide
SMILESCCCCNC(=O)C12CCC(C)(C(=O)C1)C2(C)C
InChIInChI=1S/C15H25NO2/c1-5-6-9-16-12(18)15-8-7-14(4,11(17)10-15)13(15,2)3/h5-10H2,1-4H3,(H,16,18)
InChIKeyZXBMDTNZXPVGDL-UHFFFAOYSA-N
XLogP2.69
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.37
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-butyl-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide?
The IUPAC name of N-butyl-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide (CID 3762530) is N-butyl-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide.
What is the SMILES notation for N-butyl-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide?
The canonical SMILES for N-butyl-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide is CCCCNC(=O)C12CCC(C)(C(=O)C1)C2(C)C.
What is the InChIKey of N-butyl-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide?
The InChIKey is ZXBMDTNZXPVGDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO2/c1-5-6-9-16-12(18)15-8-7-14(4,11(17)10-15)13(15,2)3/h5-10H2,1-4H3,(H,16,18).
What are the key properties of N-butyl-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide?
N-butyl-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide has a molecular weight of 251.37 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide is sourced from PubChem (CID 3762530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).