N-[(4-fluorophenyl)methyl]-3,3-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide

C17H20FNO2 — CID 18858651

IUPACN-[(4-fluorophenyl)methyl]-3,3-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide
SMILESCC1(C)C(=O)C2(C(=O)NCc3ccc(F)cc3)CCC1C2
InChIInChI=1S/C17H20FNO2/c1-16(2)12-7-8-17(9-12,14(16)20)15(21)19-10-11-3-5-13(18)6-4-11/h3-6,12H,7-10H2,1-2H3,(H,19,21)
InChIKeyWRJHUZRAOIEBRJ-UHFFFAOYSA-N
MW289.35 g/mol
LogP2.84
Rot. Bonds3

About N-[(4-fluorophenyl)methyl]-3,3-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide

N-[(4-fluorophenyl)methyl]-3,3-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide (PubChem CID 18858651) has the molecular formula C17H20FNO2 and a molecular weight of 289.35 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-3,3-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-3,3-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide
PubChem CID18858651
Molecular FormulaC17H20FNO2
Molecular Weight289.35 g/mol
Exact Mass289.15
IUPAC NameN-[(4-fluorophenyl)methyl]-3,3-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide
SMILESCC1(C)C(=O)C2(C(=O)NCc3ccc(F)cc3)CCC1C2
InChIInChI=1S/C17H20FNO2/c1-16(2)12-7-8-17(9-12,14(16)20)15(21)19-10-11-3-5-13(18)6-4-11/h3-6,12H,7-10H2,1-2H3,(H,19,21)
InChIKeyWRJHUZRAOIEBRJ-UHFFFAOYSA-N
XLogP2.84
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.35
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1R,4S)-N-benzyl-3,3-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 6562236
(1S,4R)-N-benzyl-3,3-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 50897670
N-[(4-fluorophenyl)methyl]-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxamide
CID 2972825
(1S,4R)-N-[(4-methoxyphenyl)methyl]-3,3-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 50937526
N-(2,5-difluorophenyl)-3,3-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 18858652
(1S,4S)-N-[(4-fluorophenyl)methyl]-7,7-dimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide
CID 98086182
N-(3-methoxypropyl)-3,3-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 4728638
(1S,4S)-N-[3-[[(1R,4R)-3,3-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carbonyl]amino]phenyl]-3,3-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 2129761
1-[(4-fluorophenyl)methylcarbamoyl]cyclobutane-1-carboxylic acid
CID 62097119
N-[(4-fluorophenyl)methyl]-4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide
CID 18858625
(1R,4S)-N-[(4-fluorophenyl)methyl]-4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide
CID 98085887
(1S,4R)-3,3-dimethyl-2-methylidene-N-(pyridin-3-ylmethyl)bicyclo[2.2.1]heptane-1-carboxamide
CID 98086101

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-3,3-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-3,3-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide (CID 18858651) is N-[(4-fluorophenyl)methyl]-3,3-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-3,3-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-3,3-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide is CC1(C)C(=O)C2(C(=O)NCc3ccc(F)cc3)CCC1C2.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-3,3-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide?
The InChIKey is WRJHUZRAOIEBRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FNO2/c1-16(2)12-7-8-17(9-12,14(16)20)15(21)19-10-11-3-5-13(18)6-4-11/h3-6,12H,7-10H2,1-2H3,(H,19,21).
What are the key properties of N-[(4-fluorophenyl)methyl]-3,3-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide?
N-[(4-fluorophenyl)methyl]-3,3-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide has a molecular weight of 289.35 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-3,3-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide is sourced from PubChem (CID 18858651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).