methyl 4-dicyclohexylphosphanyl-2-(diphenylphosphanylmethyl)pyrrolidine-1-carboxylate

C31H43NO2P2 — CID 14646169

IUPACmethyl 4-dicyclohexylphosphanyl-2-(diphenylphosphanylmethyl)pyrrolidine-1-carboxylate
SMILESCOC(=O)N1CC(P(C2CCCCC2)C2CCCCC2)CC1CP(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H43NO2P2/c1-34-31(33)32-23-30(36(28-18-10-4-11-19-28)29-20-12-5-13-21-29)22-25(32)24-35(26-14-6-2-7-15-26)27-16-8-3-9-17-27/h2-3,6-9,14-17,25,28-30H,4-5,10-13,18-24H2,1H3
InChIKeyVOUOZIPDRAGCLI-UHFFFAOYSA-N
MW523.64 g/mol
LogP7.48
Rot. Bonds7

About methyl 4-dicyclohexylphosphanyl-2-(diphenylphosphanylmethyl)pyrrolidine-1-carboxylate

methyl 4-dicyclohexylphosphanyl-2-(diphenylphosphanylmethyl)pyrrolidine-1-carboxylate (PubChem CID 14646169) has the molecular formula C31H43NO2P2 and a molecular weight of 523.64 g/mol. Its IUPAC name is methyl 4-dicyclohexylphosphanyl-2-(diphenylphosphanylmethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-dicyclohexylphosphanyl-2-(diphenylphosphanylmethyl)pyrrolidine-1-carboxylate
PubChem CID14646169
Molecular FormulaC31H43NO2P2
Molecular Weight523.64 g/mol
Exact Mass523.28
IUPAC Namemethyl 4-dicyclohexylphosphanyl-2-(diphenylphosphanylmethyl)pyrrolidine-1-carboxylate
SMILESCOC(=O)N1CC(P(C2CCCCC2)C2CCCCC2)CC1CP(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H43NO2P2/c1-34-31(33)32-23-30(36(28-18-10-4-11-19-28)29-20-12-5-13-21-29)22-25(32)24-35(26-14-6-2-7-15-26)27-16-8-3-9-17-27/h2-3,6-9,14-17,25,28-30H,4-5,10-13,18-24H2,1H3
InChIKeyVOUOZIPDRAGCLI-UHFFFAOYSA-N
XLogP7.48
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.64
LogP ≤ 57.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-dicyclohexylphosphanyl-2-(diphenylphosphanylmethyl)pyrrolidine-1-carboxylate?
The IUPAC name of methyl 4-dicyclohexylphosphanyl-2-(diphenylphosphanylmethyl)pyrrolidine-1-carboxylate (CID 14646169) is methyl 4-dicyclohexylphosphanyl-2-(diphenylphosphanylmethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for methyl 4-dicyclohexylphosphanyl-2-(diphenylphosphanylmethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for methyl 4-dicyclohexylphosphanyl-2-(diphenylphosphanylmethyl)pyrrolidine-1-carboxylate is COC(=O)N1CC(P(C2CCCCC2)C2CCCCC2)CC1CP(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl 4-dicyclohexylphosphanyl-2-(diphenylphosphanylmethyl)pyrrolidine-1-carboxylate?
The InChIKey is VOUOZIPDRAGCLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43NO2P2/c1-34-31(33)32-23-30(36(28-18-10-4-11-19-28)29-20-12-5-13-21-29)22-25(32)24-35(26-14-6-2-7-15-26)27-16-8-3-9-17-27/h2-3,6-9,14-17,25,28-30H,4-5,10-13,18-24H2,1H3.
What are the key properties of methyl 4-dicyclohexylphosphanyl-2-(diphenylphosphanylmethyl)pyrrolidine-1-carboxylate?
methyl 4-dicyclohexylphosphanyl-2-(diphenylphosphanylmethyl)pyrrolidine-1-carboxylate has a molecular weight of 523.64 g/mol, XLogP of 7.48, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-dicyclohexylphosphanyl-2-(diphenylphosphanylmethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 14646169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).