butyl 4-dicyclohexylphosphanyl-2-[diphenyl(phosphanyl)methyl]pyrrolidine-1-carboxylate

C34H49NO2P2 — CID 87434810

IUPACbutyl 4-dicyclohexylphosphanyl-2-[diphenyl(phosphanyl)methyl]pyrrolidine-1-carboxylate
SMILESCCCCOC(=O)N1CC(P(C2CCCCC2)C2CCCCC2)CC1C(P)(c1ccccc1)c1ccccc1
InChIInChI=1S/C34H49NO2P2/c1-2-3-24-37-33(36)35-26-31(39(29-20-12-6-13-21-29)30-22-14-7-15-23-30)25-32(35)34(38,27-16-8-4-9-17-27)28-18-10-5-11-19-28/h4-5,8-11,16-19,29-32H,2-3,6-7,12-15,20-26,38H2,1H3
InChIKeyBCGQGFUBKRVVPZ-UHFFFAOYSA-N
MW565.72 g/mol
LogP9.33
Rot. Bonds9

About butyl 4-dicyclohexylphosphanyl-2-[diphenyl(phosphanyl)methyl]pyrrolidine-1-carboxylate

butyl 4-dicyclohexylphosphanyl-2-[diphenyl(phosphanyl)methyl]pyrrolidine-1-carboxylate (PubChem CID 87434810) has the molecular formula C34H49NO2P2 and a molecular weight of 565.72 g/mol. Its IUPAC name is butyl 4-dicyclohexylphosphanyl-2-[diphenyl(phosphanyl)methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebutyl 4-dicyclohexylphosphanyl-2-[diphenyl(phosphanyl)methyl]pyrrolidine-1-carboxylate
PubChem CID87434810
Molecular FormulaC34H49NO2P2
Molecular Weight565.72 g/mol
Exact Mass565.32
IUPAC Namebutyl 4-dicyclohexylphosphanyl-2-[diphenyl(phosphanyl)methyl]pyrrolidine-1-carboxylate
SMILESCCCCOC(=O)N1CC(P(C2CCCCC2)C2CCCCC2)CC1C(P)(c1ccccc1)c1ccccc1
InChIInChI=1S/C34H49NO2P2/c1-2-3-24-37-33(36)35-26-31(39(29-20-12-6-13-21-29)30-22-14-7-15-23-30)25-32(35)34(38,27-16-8-4-9-17-27)28-18-10-5-11-19-28/h4-5,8-11,16-19,29-32H,2-3,6-7,12-15,20-26,38H2,1H3
InChIKeyBCGQGFUBKRVVPZ-UHFFFAOYSA-N
XLogP9.33
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.72
LogP ≤ 59.33
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 4-dicyclohexylphosphanyl-2-[diphenyl(phosphanyl)methyl]pyrrolidine-1-carboxylate?
The IUPAC name of butyl 4-dicyclohexylphosphanyl-2-[diphenyl(phosphanyl)methyl]pyrrolidine-1-carboxylate (CID 87434810) is butyl 4-dicyclohexylphosphanyl-2-[diphenyl(phosphanyl)methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for butyl 4-dicyclohexylphosphanyl-2-[diphenyl(phosphanyl)methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for butyl 4-dicyclohexylphosphanyl-2-[diphenyl(phosphanyl)methyl]pyrrolidine-1-carboxylate is CCCCOC(=O)N1CC(P(C2CCCCC2)C2CCCCC2)CC1C(P)(c1ccccc1)c1ccccc1.
What is the InChIKey of butyl 4-dicyclohexylphosphanyl-2-[diphenyl(phosphanyl)methyl]pyrrolidine-1-carboxylate?
The InChIKey is BCGQGFUBKRVVPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H49NO2P2/c1-2-3-24-37-33(36)35-26-31(39(29-20-12-6-13-21-29)30-22-14-7-15-23-30)25-32(35)34(38,27-16-8-4-9-17-27)28-18-10-5-11-19-28/h4-5,8-11,16-19,29-32H,2-3,6-7,12-15,20-26,38H2,1H3.
What are the key properties of butyl 4-dicyclohexylphosphanyl-2-[diphenyl(phosphanyl)methyl]pyrrolidine-1-carboxylate?
butyl 4-dicyclohexylphosphanyl-2-[diphenyl(phosphanyl)methyl]pyrrolidine-1-carboxylate has a molecular weight of 565.72 g/mol, XLogP of 9.33, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-dicyclohexylphosphanyl-2-[diphenyl(phosphanyl)methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 87434810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).