(1S,4R)-N-benzyl-3,3-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide

C17H21NO2 — CID 50897670

IUPAC(1S,4R)-N-benzyl-3,3-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide
SMILESCC1(C)C(=O)[C@]2(C(=O)NCc3ccccc3)CC[C@@H]1C2
InChIInChI=1S/C17H21NO2/c1-16(2)13-8-9-17(10-13,14(16)19)15(20)18-11-12-6-4-3-5-7-12/h3-7,13H,8-11H2,1-2H3,(H,18,20)/t13-,17+/m1/s1
InChIKeyNKYCVZIEUAUIAC-DYVFJYSZSA-N
MW271.36 g/mol
LogP2.70
Rot. Bonds3

About (1S,4R)-N-benzyl-3,3-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide

(1S,4R)-N-benzyl-3,3-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide (PubChem CID 50897670) has the molecular formula C17H21NO2 and a molecular weight of 271.36 g/mol. Its IUPAC name is (1S,4R)-N-benzyl-3,3-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide.

Molecular Properties

Compound Name(1S,4R)-N-benzyl-3,3-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide
PubChem CID50897670
Molecular FormulaC17H21NO2
Molecular Weight271.36 g/mol
Exact Mass271.16
IUPAC Name(1S,4R)-N-benzyl-3,3-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide
SMILESCC1(C)C(=O)[C@]2(C(=O)NCc3ccccc3)CC[C@@H]1C2
InChIInChI=1S/C17H21NO2/c1-16(2)13-8-9-17(10-13,14(16)19)15(20)18-11-12-6-4-3-5-7-12/h3-7,13H,8-11H2,1-2H3,(H,18,20)/t13-,17+/m1/s1
InChIKeyNKYCVZIEUAUIAC-DYVFJYSZSA-N
XLogP2.70
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.70
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
N-[(4-fluorophenyl)methyl]-3,3-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 18858651
(1S,4R)-N-[(4-methoxyphenyl)methyl]-3,3-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 50937526
N-[(4-fluorophenyl)methyl]-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxamide
CID 2972825
(1R,4S)-3,3-dimethyl-2-methylidene-N-(2-phenylethyl)bicyclo[2.2.1]heptane-1-carboxamide
CID 98086094
(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
(1R,4S)-N-(2-chlorophenyl)-3,3-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 98145990
(1S,4R)-3,3-dimethyl-2-methylidene-N-(pyridin-3-ylmethyl)bicyclo[2.2.1]heptane-1-carboxamide
CID 98086101
(1S,4R)-3,3-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxylic acid
CID 50897820
N-(3-methoxypropyl)-3,3-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 4728638
(1S,4R)-3,3-dimethyl-2-methylidene-N-(pyridin-2-ylmethyl)bicyclo[2.2.1]heptane-1-carboxamide
CID 98086099
(3aR,7aS)-N-benzyl-2-oxo-3,3a,4,5,6,7-hexahydro-1-benzofuran-7a-carboxamide
CID 132509501

Frequently Asked Questions

What is the IUPAC name of (1S,4R)-N-benzyl-3,3-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide?
The IUPAC name of (1S,4R)-N-benzyl-3,3-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide (CID 50897670) is (1S,4R)-N-benzyl-3,3-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide.
What is the SMILES notation for (1S,4R)-N-benzyl-3,3-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide?
The canonical SMILES for (1S,4R)-N-benzyl-3,3-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide is CC1(C)C(=O)[C@]2(C(=O)NCc3ccccc3)CC[C@@H]1C2.
What is the InChIKey of (1S,4R)-N-benzyl-3,3-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide?
The InChIKey is NKYCVZIEUAUIAC-DYVFJYSZSA-N. The full InChI is InChI=1S/C17H21NO2/c1-16(2)13-8-9-17(10-13,14(16)19)15(20)18-11-12-6-4-3-5-7-12/h3-7,13H,8-11H2,1-2H3,(H,18,20)/t13-,17+/m1/s1.
What are the key properties of (1S,4R)-N-benzyl-3,3-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide?
(1S,4R)-N-benzyl-3,3-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide has a molecular weight of 271.36 g/mol, XLogP of 2.70, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-N-benzyl-3,3-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide is sourced from PubChem (CID 50897670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).