butyl (2S,4S)-4-diphenylphosphanyl-2-(diphenylphosphanylmethyl)pyrrolidine-1-carboxylate

C34H37NO2P2 — CID 14641278

IUPACbutyl (2S,4S)-4-diphenylphosphanyl-2-(diphenylphosphanylmethyl)pyrrolidine-1-carboxylate
SMILESCCCCOC(=O)N1C[C@@H](P(c2ccccc2)c2ccccc2)C[C@H]1CP(c1ccccc1)c1ccccc1
InChIInChI=1S/C34H37NO2P2/c1-2-3-24-37-34(36)35-26-33(39(31-20-12-6-13-21-31)32-22-14-7-15-23-32)25-28(35)27-38(29-16-8-4-9-17-29)30-18-10-5-11-19-30/h4-23,28,33H,2-3,24-27H2,1H3/t28-,33-/m0/s1
InChIKeyAMZTWVMARTWHPA-UVMMSNCQSA-N
MW553.62 g/mol
LogP6.63
Rot. Bonds10

About butyl (2S,4S)-4-diphenylphosphanyl-2-(diphenylphosphanylmethyl)pyrrolidine-1-carboxylate

butyl (2S,4S)-4-diphenylphosphanyl-2-(diphenylphosphanylmethyl)pyrrolidine-1-carboxylate (PubChem CID 14641278) has the molecular formula C34H37NO2P2 and a molecular weight of 553.62 g/mol. Its IUPAC name is butyl (2S,4S)-4-diphenylphosphanyl-2-(diphenylphosphanylmethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebutyl (2S,4S)-4-diphenylphosphanyl-2-(diphenylphosphanylmethyl)pyrrolidine-1-carboxylate
PubChem CID14641278
Molecular FormulaC34H37NO2P2
Molecular Weight553.62 g/mol
Exact Mass553.23
IUPAC Namebutyl (2S,4S)-4-diphenylphosphanyl-2-(diphenylphosphanylmethyl)pyrrolidine-1-carboxylate
SMILESCCCCOC(=O)N1C[C@@H](P(c2ccccc2)c2ccccc2)C[C@H]1CP(c1ccccc1)c1ccccc1
InChIInChI=1S/C34H37NO2P2/c1-2-3-24-37-34(36)35-26-33(39(31-20-12-6-13-21-31)32-22-14-7-15-23-32)25-28(35)27-38(29-16-8-4-9-17-29)30-18-10-5-11-19-30/h4-23,28,33H,2-3,24-27H2,1H3/t28-,33-/m0/s1
InChIKeyAMZTWVMARTWHPA-UVMMSNCQSA-N
XLogP6.63
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.62
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl (2S,4S)-4-diphenylphosphanyl-2-(diphenylphosphanylmethyl)pyrrolidine-1-carboxylate?
The IUPAC name of butyl (2S,4S)-4-diphenylphosphanyl-2-(diphenylphosphanylmethyl)pyrrolidine-1-carboxylate (CID 14641278) is butyl (2S,4S)-4-diphenylphosphanyl-2-(diphenylphosphanylmethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for butyl (2S,4S)-4-diphenylphosphanyl-2-(diphenylphosphanylmethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for butyl (2S,4S)-4-diphenylphosphanyl-2-(diphenylphosphanylmethyl)pyrrolidine-1-carboxylate is CCCCOC(=O)N1C[C@@H](P(c2ccccc2)c2ccccc2)C[C@H]1CP(c1ccccc1)c1ccccc1.
What is the InChIKey of butyl (2S,4S)-4-diphenylphosphanyl-2-(diphenylphosphanylmethyl)pyrrolidine-1-carboxylate?
The InChIKey is AMZTWVMARTWHPA-UVMMSNCQSA-N. The full InChI is InChI=1S/C34H37NO2P2/c1-2-3-24-37-34(36)35-26-33(39(31-20-12-6-13-21-31)32-22-14-7-15-23-32)25-28(35)27-38(29-16-8-4-9-17-29)30-18-10-5-11-19-30/h4-23,28,33H,2-3,24-27H2,1H3/t28-,33-/m0/s1.
What are the key properties of butyl (2S,4S)-4-diphenylphosphanyl-2-(diphenylphosphanylmethyl)pyrrolidine-1-carboxylate?
butyl (2S,4S)-4-diphenylphosphanyl-2-(diphenylphosphanylmethyl)pyrrolidine-1-carboxylate has a molecular weight of 553.62 g/mol, XLogP of 6.63, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (2S,4S)-4-diphenylphosphanyl-2-(diphenylphosphanylmethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 14641278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).