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

C18H23NO3 — CID 50937526

IUPAC(1S,4R)-N-[(4-methoxyphenyl)methyl]-3,3-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide
SMILESCOc1ccc(CNC(=O)[C@@]23CC[C@H](C2)C(C)(C)C3=O)cc1
InChIInChI=1S/C18H23NO3/c1-17(2)13-8-9-18(10-13,15(17)20)16(21)19-11-12-4-6-14(22-3)7-5-12/h4-7,13H,8-11H2,1-3H3,(H,19,21)/t13-,18+/m1/s1
InChIKeyBPTCTPYLUHDTEM-ACJLOTCBSA-N
MW301.39 g/mol
LogP2.71
Rot. Bonds4

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

(1S,4R)-N-[(4-methoxyphenyl)methyl]-3,3-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide (PubChem CID 50937526) has the molecular formula C18H23NO3 and a molecular weight of 301.39 g/mol. Its IUPAC name is (1S,4R)-N-[(4-methoxyphenyl)methyl]-3,3-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide.

Molecular Properties

Compound Name(1S,4R)-N-[(4-methoxyphenyl)methyl]-3,3-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide
PubChem CID50937526
Molecular FormulaC18H23NO3
Molecular Weight301.39 g/mol
Exact Mass301.17
IUPAC Name(1S,4R)-N-[(4-methoxyphenyl)methyl]-3,3-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide
SMILESCOc1ccc(CNC(=O)[C@@]23CC[C@H](C2)C(C)(C)C3=O)cc1
InChIInChI=1S/C18H23NO3/c1-17(2)13-8-9-18(10-13,15(17)20)16(21)19-11-12-4-6-14(22-3)7-5-12/h4-7,13H,8-11H2,1-3H3,(H,19,21)/t13-,18+/m1/s1
InChIKeyBPTCTPYLUHDTEM-ACJLOTCBSA-N
XLogP2.71
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,4R)-N-[(4-methoxyphenyl)methyl]-3,3-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide with MolForge

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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-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 18858651
(1R,4R)-N-(4-methoxyphenyl)-3,3-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 830402
N-(3-methoxypropyl)-3,3-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 4728638
1-hydroxy-N-[(4-methoxyphenyl)methyl]cyclohexane-1-carboxamide
CID 140694545
N-[(4-methoxyphenyl)methyl]-1-(4-methylphenyl)cyclopropane-1-carboxamide
CID 113198206
1-(4-fluorophenyl)-N-[(4-methoxyphenyl)methyl]cyclobutane-1-carboxamide
CID 110438220
(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-cyclohexyl-3-[(4-methoxyphenyl)methyl]urea
CID 854988
1-(4-acetamidophenyl)-N-[(4-methoxyphenyl)methyl]cyclobutane-1-carboxamide
CID 53110552
1-(aminomethyl)-N-[(4-methoxyphenyl)methyl]cyclopropane-1-carboxamide
CID 80588402

Frequently Asked Questions

What is the IUPAC name of (1S,4R)-N-[(4-methoxyphenyl)methyl]-3,3-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide?
The IUPAC name of (1S,4R)-N-[(4-methoxyphenyl)methyl]-3,3-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide (CID 50937526) is (1S,4R)-N-[(4-methoxyphenyl)methyl]-3,3-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide.
What is the SMILES notation for (1S,4R)-N-[(4-methoxyphenyl)methyl]-3,3-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide?
The canonical SMILES for (1S,4R)-N-[(4-methoxyphenyl)methyl]-3,3-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide is COc1ccc(CNC(=O)[C@@]23CC[C@H](C2)C(C)(C)C3=O)cc1.
What is the InChIKey of (1S,4R)-N-[(4-methoxyphenyl)methyl]-3,3-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide?
The InChIKey is BPTCTPYLUHDTEM-ACJLOTCBSA-N. The full InChI is InChI=1S/C18H23NO3/c1-17(2)13-8-9-18(10-13,15(17)20)16(21)19-11-12-4-6-14(22-3)7-5-12/h4-7,13H,8-11H2,1-3H3,(H,19,21)/t13-,18+/m1/s1.
What are the key properties of (1S,4R)-N-[(4-methoxyphenyl)methyl]-3,3-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide?
(1S,4R)-N-[(4-methoxyphenyl)methyl]-3,3-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide has a molecular weight of 301.39 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-N-[(4-methoxyphenyl)methyl]-3,3-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide is sourced from PubChem (CID 50937526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).