1-[(1S,3R,4R)-3-(diphenylphosphanylmethyl)-2-azabicyclo[2.2.1]heptan-2-yl]-2,2-dimethylpropan-1-one

C24H30NOP — CID 11337957

IUPAC1-[(1S,3R,4R)-3-(diphenylphosphanylmethyl)-2-azabicyclo[2.2.1]heptan-2-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1[C@H]2CC[C@H](C2)[C@@H]1CP(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H30NOP/c1-24(2,3)23(26)25-19-15-14-18(16-19)22(25)17-27(20-10-6-4-7-11-20)21-12-8-5-9-13-21/h4-13,18-19,22H,14-17H2,1-3H3/t18-,19+,22+/m1/s1
InChIKeyAHWSDSJALWHKDP-DXIQSLLYSA-N
MW379.48 g/mol
LogP4.54
Rot. Bonds4

About 1-[(1S,3R,4R)-3-(diphenylphosphanylmethyl)-2-azabicyclo[2.2.1]heptan-2-yl]-2,2-dimethylpropan-1-one

1-[(1S,3R,4R)-3-(diphenylphosphanylmethyl)-2-azabicyclo[2.2.1]heptan-2-yl]-2,2-dimethylpropan-1-one (PubChem CID 11337957) has the molecular formula C24H30NOP and a molecular weight of 379.48 g/mol. Its IUPAC name is 1-[(1S,3R,4R)-3-(diphenylphosphanylmethyl)-2-azabicyclo[2.2.1]heptan-2-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[(1S,3R,4R)-3-(diphenylphosphanylmethyl)-2-azabicyclo[2.2.1]heptan-2-yl]-2,2-dimethylpropan-1-one
PubChem CID11337957
Molecular FormulaC24H30NOP
Molecular Weight379.48 g/mol
Exact Mass379.21
IUPAC Name1-[(1S,3R,4R)-3-(diphenylphosphanylmethyl)-2-azabicyclo[2.2.1]heptan-2-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1[C@H]2CC[C@H](C2)[C@@H]1CP(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H30NOP/c1-24(2,3)23(26)25-19-15-14-18(16-19)22(25)17-27(20-10-6-4-7-11-20)21-12-8-5-9-13-21/h4-13,18-19,22H,14-17H2,1-3H3/t18-,19+,22+/m1/s1
InChIKeyAHWSDSJALWHKDP-DXIQSLLYSA-N
XLogP4.54
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.48
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-[(1S,3R,4R)-3-(diphenylphosphanylmethyl)-2-azabicyclo[2.2.1]heptan-2-yl]-2,2-dimethylpropan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(2S)-2-[(Diphenylphosphino)methyl]-1-pyrrolidinyl]-2,2-dimethyl-1-propanone
CID 10981083
1-[(2S)-2-(diphenylphosphanylmethyl)-4,4-dimethylpyrrolidin-1-yl]-2,2-dimethylpropan-1-one
CID 11025347
Lithium 5-(diphenylphosphanylmethyl)-3,3-dimethylpyrrolidin-1-id-2-one
CID 134991643
(2R)-2-diphenylphosphanyl-N,N-di(propan-2-yl)cyclopentane-1-carboxamide
CID 58921855
(2S)-2-diphenylphosphanyl-N,N-di(propan-2-yl)cyclopentane-1-carboxamide
CID 58921856
1-[(2S)-2-(diphenylphosphanylmethyl)-4-methylpyrrolidin-1-yl]ethanone
CID 59919148
1-[(2S,4S)-2-(2-diphenylphosphanylethyl)-4-methylpyrrolidin-1-yl]ethanone
CID 143859377
1-[(2S)-2-(diphenylphosphanylmethyl)pyrrolidin-1-yl]ethanone
CID 10543057
CID 11005562
CID 11005562
CID 11386098
CID 11386098
CID 11386099
CID 11386099
1-[(2S)-2-(diphenylphosphanylmethyl)pyrrolidin-1-yl]propan-1-one
CID 15534450

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,3R,4R)-3-(diphenylphosphanylmethyl)-2-azabicyclo[2.2.1]heptan-2-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[(1S,3R,4R)-3-(diphenylphosphanylmethyl)-2-azabicyclo[2.2.1]heptan-2-yl]-2,2-dimethylpropan-1-one (CID 11337957) is 1-[(1S,3R,4R)-3-(diphenylphosphanylmethyl)-2-azabicyclo[2.2.1]heptan-2-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[(1S,3R,4R)-3-(diphenylphosphanylmethyl)-2-azabicyclo[2.2.1]heptan-2-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[(1S,3R,4R)-3-(diphenylphosphanylmethyl)-2-azabicyclo[2.2.1]heptan-2-yl]-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)N1[C@H]2CC[C@H](C2)[C@@H]1CP(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-[(1S,3R,4R)-3-(diphenylphosphanylmethyl)-2-azabicyclo[2.2.1]heptan-2-yl]-2,2-dimethylpropan-1-one?
The InChIKey is AHWSDSJALWHKDP-DXIQSLLYSA-N. The full InChI is InChI=1S/C24H30NOP/c1-24(2,3)23(26)25-19-15-14-18(16-19)22(25)17-27(20-10-6-4-7-11-20)21-12-8-5-9-13-21/h4-13,18-19,22H,14-17H2,1-3H3/t18-,19+,22+/m1/s1.
What are the key properties of 1-[(1S,3R,4R)-3-(diphenylphosphanylmethyl)-2-azabicyclo[2.2.1]heptan-2-yl]-2,2-dimethylpropan-1-one?
1-[(1S,3R,4R)-3-(diphenylphosphanylmethyl)-2-azabicyclo[2.2.1]heptan-2-yl]-2,2-dimethylpropan-1-one has a molecular weight of 379.48 g/mol, XLogP of 4.54, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,3R,4R)-3-(diphenylphosphanylmethyl)-2-azabicyclo[2.2.1]heptan-2-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 11337957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).