2-[(1R,3S)-3-(1-benzyl-4-methyl-1-oxo-5-phenyl-2,3-dihydro-1λ5-phosphol-2-yl)-2,2-dimethylcyclopropyl]acetonitrile

C25H28NOP — CID 12967418

IUPAC2-[(1R,3S)-3-(1-benzyl-4-methyl-1-oxo-5-phenyl-2,3-dihydro-1λ5-phosphol-2-yl)-2,2-dimethylcyclopropyl]acetonitrile
SMILESCC1=C(c2ccccc2)P(=O)(Cc2ccccc2)C([C@H]2[C@@H](CC#N)C2(C)C)C1
InChIInChI=1S/C25H28NOP/c1-18-16-22(23-21(14-15-26)25(23,2)3)28(27,17-19-10-6-4-7-11-19)24(18)20-12-8-5-9-13-20/h4-13,21-23H,14,16-17H2,1-3H3/t21-,22?,23-,28?/m1/s1
InChIKeyHHDHAAZWCRXGEW-DSIXGBQNSA-N
MW389.48 g/mol
LogP6.94
Rot. Bonds5

About 2-[(1R,3S)-3-(1-benzyl-4-methyl-1-oxo-5-phenyl-2,3-dihydro-1λ5-phosphol-2-yl)-2,2-dimethylcyclopropyl]acetonitrile

2-[(1R,3S)-3-(1-benzyl-4-methyl-1-oxo-5-phenyl-2,3-dihydro-1λ5-phosphol-2-yl)-2,2-dimethylcyclopropyl]acetonitrile (PubChem CID 12967418) has the molecular formula C25H28NOP and a molecular weight of 389.48 g/mol. Its IUPAC name is 2-[(1R,3S)-3-(1-benzyl-4-methyl-1-oxo-5-phenyl-2,3-dihydro-1λ5-phosphol-2-yl)-2,2-dimethylcyclopropyl]acetonitrile.

Molecular Properties

Compound Name2-[(1R,3S)-3-(1-benzyl-4-methyl-1-oxo-5-phenyl-2,3-dihydro-1λ5-phosphol-2-yl)-2,2-dimethylcyclopropyl]acetonitrile
PubChem CID12967418
Molecular FormulaC25H28NOP
Molecular Weight389.48 g/mol
Exact Mass389.19
IUPAC Name2-[(1R,3S)-3-(1-benzyl-4-methyl-1-oxo-5-phenyl-2,3-dihydro-1λ5-phosphol-2-yl)-2,2-dimethylcyclopropyl]acetonitrile
SMILESCC1=C(c2ccccc2)P(=O)(Cc2ccccc2)C([C@H]2[C@@H](CC#N)C2(C)C)C1
InChIInChI=1S/C25H28NOP/c1-18-16-22(23-21(14-15-26)25(23,2)3)28(27,17-19-10-6-4-7-11-19)24(18)20-12-8-5-9-13-20/h4-13,21-23H,14,16-17H2,1-3H3/t21-,22?,23-,28?/m1/s1
InChIKeyHHDHAAZWCRXGEW-DSIXGBQNSA-N
XLogP6.94
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.48
LogP ≤ 56.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(1R,2R,5S,6R,8S)-5-benzyl-9,9-dimethyl-5-oxo-4-phenyl-5λ5-phosphatricyclo[6.1.1.02,6]dec-3-en-3-yl]azanium
CID 11862873
1-benzyl-2,2,4-trimethyl-5-phenyl-3H-1λ5-phosphole 1-oxide
CID 23280037
(1R,2S)-1-benzyl-1-oxo-2,5-diphenyl-2,3-dihydro-1λ5-phosphol-4-ol
CID 98531958
2-(1,1-dibenzylaziridin-1-ium-2-yl)acetonitrile
CID 16731574
2-(4-benzylimino-1-methylcyclohexyl)acetonitrile
CID 145394699
1-benzyl-4-methyl-2,3-dihydro-1λ5-phosphole 1-oxide
CID 19744907
N,N-dibenzyl-2-[6-(cyanomethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetamide
CID 22415344
ethane;ethene;2-[1-methyl-4-(4-phenylanilino)cyclohexyl]acetonitrile
CID 145394880
1-benzylsulfinyl-2-methylaziridine-2-carbonitrile
CID 87948637
2-(1-benzyl-4-methylpiperidin-4-yl)acetonitrile;ethane
CID 145395092
1-benzyl-4-hydroxy-2,5,5-trimethylpyrrolidine-3-carbonitrile
CID 83851179
tribenzyl(cyano)boranuide
CID 134906552

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,3S)-3-(1-benzyl-4-methyl-1-oxo-5-phenyl-2,3-dihydro-1λ5-phosphol-2-yl)-2,2-dimethylcyclopropyl]acetonitrile?
The IUPAC name of 2-[(1R,3S)-3-(1-benzyl-4-methyl-1-oxo-5-phenyl-2,3-dihydro-1λ5-phosphol-2-yl)-2,2-dimethylcyclopropyl]acetonitrile (CID 12967418) is 2-[(1R,3S)-3-(1-benzyl-4-methyl-1-oxo-5-phenyl-2,3-dihydro-1λ5-phosphol-2-yl)-2,2-dimethylcyclopropyl]acetonitrile.
What is the SMILES notation for 2-[(1R,3S)-3-(1-benzyl-4-methyl-1-oxo-5-phenyl-2,3-dihydro-1λ5-phosphol-2-yl)-2,2-dimethylcyclopropyl]acetonitrile?
The canonical SMILES for 2-[(1R,3S)-3-(1-benzyl-4-methyl-1-oxo-5-phenyl-2,3-dihydro-1λ5-phosphol-2-yl)-2,2-dimethylcyclopropyl]acetonitrile is CC1=C(c2ccccc2)P(=O)(Cc2ccccc2)C([C@H]2[C@@H](CC#N)C2(C)C)C1.
What is the InChIKey of 2-[(1R,3S)-3-(1-benzyl-4-methyl-1-oxo-5-phenyl-2,3-dihydro-1λ5-phosphol-2-yl)-2,2-dimethylcyclopropyl]acetonitrile?
The InChIKey is HHDHAAZWCRXGEW-DSIXGBQNSA-N. The full InChI is InChI=1S/C25H28NOP/c1-18-16-22(23-21(14-15-26)25(23,2)3)28(27,17-19-10-6-4-7-11-19)24(18)20-12-8-5-9-13-20/h4-13,21-23H,14,16-17H2,1-3H3/t21-,22?,23-,28?/m1/s1.
What are the key properties of 2-[(1R,3S)-3-(1-benzyl-4-methyl-1-oxo-5-phenyl-2,3-dihydro-1λ5-phosphol-2-yl)-2,2-dimethylcyclopropyl]acetonitrile?
2-[(1R,3S)-3-(1-benzyl-4-methyl-1-oxo-5-phenyl-2,3-dihydro-1λ5-phosphol-2-yl)-2,2-dimethylcyclopropyl]acetonitrile has a molecular weight of 389.48 g/mol, XLogP of 6.94, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,3S)-3-(1-benzyl-4-methyl-1-oxo-5-phenyl-2,3-dihydro-1λ5-phosphol-2-yl)-2,2-dimethylcyclopropyl]acetonitrile is sourced from PubChem (CID 12967418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).