1-[(2S,4S)-4-dicyclohexylphosphanyl-2-(diphenylphosphanylmethyl)pyrrolidin-1-yl]ethanone

C31H43NOP2 — CID 14228071

IUPAC1-[(2S,4S)-4-dicyclohexylphosphanyl-2-(diphenylphosphanylmethyl)pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1C[C@@H](P(C2CCCCC2)C2CCCCC2)C[C@H]1CP(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H43NOP2/c1-25(33)32-23-31(35(29-18-10-4-11-19-29)30-20-12-5-13-21-30)22-26(32)24-34(27-14-6-2-7-15-27)28-16-8-3-9-17-28/h2-3,6-9,14-17,26,29-31H,4-5,10-13,18-24H2,1H3/t26-,31-/m0/s1
InChIKeyUOYCUMWVGAGOBK-HVNZXBJASA-N
MW507.64 g/mol
LogP7.26
Rot. Bonds7

About 1-[(2S,4S)-4-dicyclohexylphosphanyl-2-(diphenylphosphanylmethyl)pyrrolidin-1-yl]ethanone

1-[(2S,4S)-4-dicyclohexylphosphanyl-2-(diphenylphosphanylmethyl)pyrrolidin-1-yl]ethanone (PubChem CID 14228071) has the molecular formula C31H43NOP2 and a molecular weight of 507.64 g/mol. Its IUPAC name is 1-[(2S,4S)-4-dicyclohexylphosphanyl-2-(diphenylphosphanylmethyl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2S,4S)-4-dicyclohexylphosphanyl-2-(diphenylphosphanylmethyl)pyrrolidin-1-yl]ethanone
PubChem CID14228071
Molecular FormulaC31H43NOP2
Molecular Weight507.64 g/mol
Exact Mass507.28
IUPAC Name1-[(2S,4S)-4-dicyclohexylphosphanyl-2-(diphenylphosphanylmethyl)pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1C[C@@H](P(C2CCCCC2)C2CCCCC2)C[C@H]1CP(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H43NOP2/c1-25(33)32-23-31(35(29-18-10-4-11-19-29)30-20-12-5-13-21-30)22-26(32)24-34(27-14-6-2-7-15-27)28-16-8-3-9-17-28/h2-3,6-9,14-17,26,29-31H,4-5,10-13,18-24H2,1H3/t26-,31-/m0/s1
InChIKeyUOYCUMWVGAGOBK-HVNZXBJASA-N
XLogP7.26
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.64
LogP ≤ 57.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4S)-4-dicyclohexylphosphanyl-2-(diphenylphosphanylmethyl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 1-[(2S,4S)-4-dicyclohexylphosphanyl-2-(diphenylphosphanylmethyl)pyrrolidin-1-yl]ethanone (CID 14228071) is 1-[(2S,4S)-4-dicyclohexylphosphanyl-2-(diphenylphosphanylmethyl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 1-[(2S,4S)-4-dicyclohexylphosphanyl-2-(diphenylphosphanylmethyl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 1-[(2S,4S)-4-dicyclohexylphosphanyl-2-(diphenylphosphanylmethyl)pyrrolidin-1-yl]ethanone is CC(=O)N1C[C@@H](P(C2CCCCC2)C2CCCCC2)C[C@H]1CP(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-[(2S,4S)-4-dicyclohexylphosphanyl-2-(diphenylphosphanylmethyl)pyrrolidin-1-yl]ethanone?
The InChIKey is UOYCUMWVGAGOBK-HVNZXBJASA-N. The full InChI is InChI=1S/C31H43NOP2/c1-25(33)32-23-31(35(29-18-10-4-11-19-29)30-20-12-5-13-21-30)22-26(32)24-34(27-14-6-2-7-15-27)28-16-8-3-9-17-28/h2-3,6-9,14-17,26,29-31H,4-5,10-13,18-24H2,1H3/t26-,31-/m0/s1.
What are the key properties of 1-[(2S,4S)-4-dicyclohexylphosphanyl-2-(diphenylphosphanylmethyl)pyrrolidin-1-yl]ethanone?
1-[(2S,4S)-4-dicyclohexylphosphanyl-2-(diphenylphosphanylmethyl)pyrrolidin-1-yl]ethanone has a molecular weight of 507.64 g/mol, XLogP of 7.26, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4S)-4-dicyclohexylphosphanyl-2-(diphenylphosphanylmethyl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 14228071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).