4,7,7-trimethyl-3-oxo-N-(2-phenylethyl)-2-oxabicyclo[2.2.1]heptane-1-carboxamide

C18H23NO3 — CID 2941015

IUPAC4,7,7-trimethyl-3-oxo-N-(2-phenylethyl)-2-oxabicyclo[2.2.1]heptane-1-carboxamide
SMILESCC12CCC(C(=O)NCCc3ccccc3)(OC1=O)C2(C)C
InChIInChI=1S/C18H23NO3/c1-16(2)17(3)10-11-18(16,22-15(17)21)14(20)19-12-9-13-7-5-4-6-8-13/h4-8H,9-12H2,1-3H3,(H,19,20)
InChIKeySOORSLZWGVPORC-UHFFFAOYSA-N
MW301.39 g/mol
LogP2.47
Rot. Bonds4

About 4,7,7-trimethyl-3-oxo-N-(2-phenylethyl)-2-oxabicyclo[2.2.1]heptane-1-carboxamide

4,7,7-trimethyl-3-oxo-N-(2-phenylethyl)-2-oxabicyclo[2.2.1]heptane-1-carboxamide (PubChem CID 2941015) has the molecular formula C18H23NO3 and a molecular weight of 301.39 g/mol. Its IUPAC name is 4,7,7-trimethyl-3-oxo-N-(2-phenylethyl)-2-oxabicyclo[2.2.1]heptane-1-carboxamide.

Molecular Properties

Compound Name4,7,7-trimethyl-3-oxo-N-(2-phenylethyl)-2-oxabicyclo[2.2.1]heptane-1-carboxamide
PubChem CID2941015
Molecular FormulaC18H23NO3
Molecular Weight301.39 g/mol
Exact Mass301.17
IUPAC Name4,7,7-trimethyl-3-oxo-N-(2-phenylethyl)-2-oxabicyclo[2.2.1]heptane-1-carboxamide
SMILESCC12CCC(C(=O)NCCc3ccccc3)(OC1=O)C2(C)C
InChIInChI=1S/C18H23NO3/c1-16(2)17(3)10-11-18(16,22-15(17)21)14(20)19-12-9-13-7-5-4-6-8-13/h4-8H,9-12H2,1-3H3,(H,19,20)
InChIKeySOORSLZWGVPORC-UHFFFAOYSA-N
XLogP2.47
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 ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4,7,7-trimethyl-3-oxo-N-(2-phenylethyl)-2-oxabicyclo[2.2.1]heptane-1-carboxamide with MolForge

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Related Compounds

(1R,4R)-4,7,7-trimethyl-3-oxo-N-(pyridin-3-ylmethyl)-2-oxabicyclo[2.2.1]heptane-1-carboxamide
CID 6543993
N'-benzoyl-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbohydrazide
CID 2981414
(4S)-4,7,7-trimethyl-3-oxo-N-[4-[[4-[[(4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]amino]phenyl]methyl]phenyl]-2-oxabicyclo[2.2.1]heptane-1-carboxamide
CID 176542286
2-[(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)amino]benzoic acid
CID 19154635
[3,5-dimethyl-4-[2-[(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)amino]ethoxy]phenyl]-diphenylsulfanium
CID 87623365
(1S,2S,4S)-2-bromo-4,7,7-trimethyl-3-oxo-N-(2-phenylethyl)bicyclo[2.2.1]heptane-1-carboxamide
CID 98142899
4,7,7-trimethyl-N-[2-[naphthalen-1-yl-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)amino]ethyl]-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
CID 4861560
N-(2-bromophenyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
CID 2898348
(1R,4R)-N-(2-bromophenyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
CID 6555092
(1R,4R)-4,7,7-trimethyl-3-oxo-N-[6-[[(1R,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]amino]-2-pyridinyl]-2-oxabicyclo[2.2.1]heptane-1-carboxamide
CID 98152064
(1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylic acid
CID 719817
(1R,12R)-12,15,15-trimethyl-N-(2-phenylethyl)-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide
CID 2214665

Frequently Asked Questions

What is the IUPAC name of 4,7,7-trimethyl-3-oxo-N-(2-phenylethyl)-2-oxabicyclo[2.2.1]heptane-1-carboxamide?
The IUPAC name of 4,7,7-trimethyl-3-oxo-N-(2-phenylethyl)-2-oxabicyclo[2.2.1]heptane-1-carboxamide (CID 2941015) is 4,7,7-trimethyl-3-oxo-N-(2-phenylethyl)-2-oxabicyclo[2.2.1]heptane-1-carboxamide.
What is the SMILES notation for 4,7,7-trimethyl-3-oxo-N-(2-phenylethyl)-2-oxabicyclo[2.2.1]heptane-1-carboxamide?
The canonical SMILES for 4,7,7-trimethyl-3-oxo-N-(2-phenylethyl)-2-oxabicyclo[2.2.1]heptane-1-carboxamide is CC12CCC(C(=O)NCCc3ccccc3)(OC1=O)C2(C)C.
What is the InChIKey of 4,7,7-trimethyl-3-oxo-N-(2-phenylethyl)-2-oxabicyclo[2.2.1]heptane-1-carboxamide?
The InChIKey is SOORSLZWGVPORC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO3/c1-16(2)17(3)10-11-18(16,22-15(17)21)14(20)19-12-9-13-7-5-4-6-8-13/h4-8H,9-12H2,1-3H3,(H,19,20).
What are the key properties of 4,7,7-trimethyl-3-oxo-N-(2-phenylethyl)-2-oxabicyclo[2.2.1]heptane-1-carboxamide?
4,7,7-trimethyl-3-oxo-N-(2-phenylethyl)-2-oxabicyclo[2.2.1]heptane-1-carboxamide has a molecular weight of 301.39 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7,7-trimethyl-3-oxo-N-(2-phenylethyl)-2-oxabicyclo[2.2.1]heptane-1-carboxamide is sourced from PubChem (CID 2941015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).