1-[(2S,4S)-4-diphenylphosphanyl-2-(diphenylphosphanylmethyl)pyrrolidin-1-yl]prop-2-en-1-one

C32H31NOP2 — CID 13384600

IUPAC1-[(2S,4S)-4-diphenylphosphanyl-2-(diphenylphosphanylmethyl)pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C[C@@H](P(c2ccccc2)c2ccccc2)C[C@H]1CP(c1ccccc1)c1ccccc1
InChIInChI=1S/C32H31NOP2/c1-2-32(34)33-24-31(36(29-19-11-5-12-20-29)30-21-13-6-14-22-30)23-26(33)25-35(27-15-7-3-8-16-27)28-17-9-4-10-18-28/h2-22,26,31H,1,23-25H2/t26-,31-/m0/s1
InChIKeyOBTXVZTUOODMSU-HVNZXBJASA-N
MW507.55 g/mol
LogP5.41
Rot. Bonds8

About 1-[(2S,4S)-4-diphenylphosphanyl-2-(diphenylphosphanylmethyl)pyrrolidin-1-yl]prop-2-en-1-one

1-[(2S,4S)-4-diphenylphosphanyl-2-(diphenylphosphanylmethyl)pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 13384600) has the molecular formula C32H31NOP2 and a molecular weight of 507.55 g/mol. Its IUPAC name is 1-[(2S,4S)-4-diphenylphosphanyl-2-(diphenylphosphanylmethyl)pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(2S,4S)-4-diphenylphosphanyl-2-(diphenylphosphanylmethyl)pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID13384600
Molecular FormulaC32H31NOP2
Molecular Weight507.55 g/mol
Exact Mass507.19
IUPAC Name1-[(2S,4S)-4-diphenylphosphanyl-2-(diphenylphosphanylmethyl)pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C[C@@H](P(c2ccccc2)c2ccccc2)C[C@H]1CP(c1ccccc1)c1ccccc1
InChIInChI=1S/C32H31NOP2/c1-2-32(34)33-24-31(36(29-19-11-5-12-20-29)30-21-13-6-14-22-30)23-26(33)25-35(27-15-7-3-8-16-27)28-17-9-4-10-18-28/h2-22,26,31H,1,23-25H2/t26-,31-/m0/s1
InChIKeyOBTXVZTUOODMSU-HVNZXBJASA-N
XLogP5.41
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.55
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 1-[(2S,4S)-4-diphenylphosphanyl-2-(diphenylphosphanylmethyl)pyrrolidin-1-yl]prop-2-en-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

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4S)-4-diphenylphosphanyl-2-(diphenylphosphanylmethyl)pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(2S,4S)-4-diphenylphosphanyl-2-(diphenylphosphanylmethyl)pyrrolidin-1-yl]prop-2-en-1-one (CID 13384600) is 1-[(2S,4S)-4-diphenylphosphanyl-2-(diphenylphosphanylmethyl)pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(2S,4S)-4-diphenylphosphanyl-2-(diphenylphosphanylmethyl)pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(2S,4S)-4-diphenylphosphanyl-2-(diphenylphosphanylmethyl)pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1C[C@@H](P(c2ccccc2)c2ccccc2)C[C@H]1CP(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-[(2S,4S)-4-diphenylphosphanyl-2-(diphenylphosphanylmethyl)pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is OBTXVZTUOODMSU-HVNZXBJASA-N. The full InChI is InChI=1S/C32H31NOP2/c1-2-32(34)33-24-31(36(29-19-11-5-12-20-29)30-21-13-6-14-22-30)23-26(33)25-35(27-15-7-3-8-16-27)28-17-9-4-10-18-28/h2-22,26,31H,1,23-25H2/t26-,31-/m0/s1.
What are the key properties of 1-[(2S,4S)-4-diphenylphosphanyl-2-(diphenylphosphanylmethyl)pyrrolidin-1-yl]prop-2-en-1-one?
1-[(2S,4S)-4-diphenylphosphanyl-2-(diphenylphosphanylmethyl)pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 507.55 g/mol, XLogP of 5.41, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4S)-4-diphenylphosphanyl-2-(diphenylphosphanylmethyl)pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 13384600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).