tert-butyl 4-dicyclohexylphosphanyl-2-(diphenylphosphanylmethyl)pyrrolidine-1-carboxylate

C34H49NO2P2 — CID 4643313

IUPACtert-butyl 4-dicyclohexylphosphanyl-2-(diphenylphosphanylmethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(P(C2CCCCC2)C2CCCCC2)CC1CP(c1ccccc1)c1ccccc1
InChIInChI=1S/C34H49NO2P2/c1-34(2,3)37-33(36)35-25-32(39(30-20-12-6-13-21-30)31-22-14-7-15-23-31)24-27(35)26-38(28-16-8-4-9-17-28)29-18-10-5-11-19-29/h4-5,8-11,16-19,27,30-32H,6-7,12-15,20-26H2,1-3H3
InChIKeyUJOCELPDGJCWDG-UHFFFAOYSA-N
MW565.72 g/mol
LogP8.64
Rot. Bonds7

About tert-butyl 4-dicyclohexylphosphanyl-2-(diphenylphosphanylmethyl)pyrrolidine-1-carboxylate

tert-butyl 4-dicyclohexylphosphanyl-2-(diphenylphosphanylmethyl)pyrrolidine-1-carboxylate (PubChem CID 4643313) has the molecular formula C34H49NO2P2 and a molecular weight of 565.72 g/mol. Its IUPAC name is tert-butyl 4-dicyclohexylphosphanyl-2-(diphenylphosphanylmethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-dicyclohexylphosphanyl-2-(diphenylphosphanylmethyl)pyrrolidine-1-carboxylate
PubChem CID4643313
Molecular FormulaC34H49NO2P2
Molecular Weight565.72 g/mol
Exact Mass565.32
IUPAC Nametert-butyl 4-dicyclohexylphosphanyl-2-(diphenylphosphanylmethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(P(C2CCCCC2)C2CCCCC2)CC1CP(c1ccccc1)c1ccccc1
InChIInChI=1S/C34H49NO2P2/c1-34(2,3)37-33(36)35-25-32(39(30-20-12-6-13-21-30)31-22-14-7-15-23-31)24-27(35)26-38(28-16-8-4-9-17-28)29-18-10-5-11-19-29/h4-5,8-11,16-19,27,30-32H,6-7,12-15,20-26H2,1-3H3
InChIKeyUJOCELPDGJCWDG-UHFFFAOYSA-N
XLogP8.64
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.72
LogP ≤ 58.64
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 tert-butyl 4-dicyclohexylphosphanyl-2-(diphenylphosphanylmethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 4-dicyclohexylphosphanyl-2-(diphenylphosphanylmethyl)pyrrolidine-1-carboxylate (CID 4643313) is tert-butyl 4-dicyclohexylphosphanyl-2-(diphenylphosphanylmethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-dicyclohexylphosphanyl-2-(diphenylphosphanylmethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-dicyclohexylphosphanyl-2-(diphenylphosphanylmethyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(P(C2CCCCC2)C2CCCCC2)CC1CP(c1ccccc1)c1ccccc1.
What is the InChIKey of tert-butyl 4-dicyclohexylphosphanyl-2-(diphenylphosphanylmethyl)pyrrolidine-1-carboxylate?
The InChIKey is UJOCELPDGJCWDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H49NO2P2/c1-34(2,3)37-33(36)35-25-32(39(30-20-12-6-13-21-30)31-22-14-7-15-23-31)24-27(35)26-38(28-16-8-4-9-17-28)29-18-10-5-11-19-29/h4-5,8-11,16-19,27,30-32H,6-7,12-15,20-26H2,1-3H3.
What are the key properties of tert-butyl 4-dicyclohexylphosphanyl-2-(diphenylphosphanylmethyl)pyrrolidine-1-carboxylate?
tert-butyl 4-dicyclohexylphosphanyl-2-(diphenylphosphanylmethyl)pyrrolidine-1-carboxylate has a molecular weight of 565.72 g/mol, XLogP of 8.64, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-dicyclohexylphosphanyl-2-(diphenylphosphanylmethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 4643313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).