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

C46H46NO2P3 — CID 23176947

IUPACtert-butyl 2,4-bis(diphenylphosphanyl)-2-(diphenylphosphanylmethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(P(c2ccccc2)c2ccccc2)CC1(CP(c1ccccc1)c1ccccc1)P(c1ccccc1)c1ccccc1
InChIInChI=1S/C46H46NO2P3/c1-45(2,3)49-44(48)47-35-43(51(39-26-14-6-15-27-39)40-28-16-7-17-29-40)34-46(47,52(41-30-18-8-19-31-41)42-32-20-9-21-33-42)36-50(37-22-10-4-11-23-37)38-24-12-5-13-25-38/h4-33,43H,34-36H2,1-3H3
InChIKeyUBVIWZOYPJJDHX-UHFFFAOYSA-N
MW737.80 g/mol
LogP9.09
Rot. Bonds10

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

tert-butyl 2,4-bis(diphenylphosphanyl)-2-(diphenylphosphanylmethyl)pyrrolidine-1-carboxylate (PubChem CID 23176947) has the molecular formula C46H46NO2P3 and a molecular weight of 737.80 g/mol. Its IUPAC name is tert-butyl 2,4-bis(diphenylphosphanyl)-2-(diphenylphosphanylmethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2,4-bis(diphenylphosphanyl)-2-(diphenylphosphanylmethyl)pyrrolidine-1-carboxylate
PubChem CID23176947
Molecular FormulaC46H46NO2P3
Molecular Weight737.80 g/mol
Exact Mass737.27
IUPAC Nametert-butyl 2,4-bis(diphenylphosphanyl)-2-(diphenylphosphanylmethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(P(c2ccccc2)c2ccccc2)CC1(CP(c1ccccc1)c1ccccc1)P(c1ccccc1)c1ccccc1
InChIInChI=1S/C46H46NO2P3/c1-45(2,3)49-44(48)47-35-43(51(39-26-14-6-15-27-39)40-28-16-7-17-29-40)34-46(47,52(41-30-18-8-19-31-41)42-32-20-9-21-33-42)36-50(37-22-10-4-11-23-37)38-24-12-5-13-25-38/h4-33,43H,34-36H2,1-3H3
InChIKeyUBVIWZOYPJJDHX-UHFFFAOYSA-N
XLogP9.09
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.80
LogP ≤ 59.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2,2-dimethyl-4-phenylpyrrolidine-1-carboxylate
CID 90383956
CID 11549830
CID 11549830
tert-butyl (2S,4S)-4-diphenylphosphanyl-2-(diphenylphosphanylmethyl)pyrrolidine-1-carboxylate;bis((1Z,5Z)-cycloocta-1,5-diene);rhodium;tetrafluoroborate
CID 11170575
(2S,4S)-4-diphenylphosphanyl-2-(diphenylphosphanylmethyl)-2-phenylpyrrolidine-1-sulfonic acid
CID 88678056
(4R)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxypyrrolidine-2-carboxylic acid
CID 171098258
tert-butyl (2S,4S)-4-acetyloxy-2-tert-butyl-2-(diphenylsilyloxymethyl)pyrrolidine-1-carboxylate
CID 173161734
tert-butyl (2R,4S)-4-hydroxy-2-(hydroxymethyl)-2-methylpyrrolidine-1-carboxylate
CID 125424082
tert-butyl 4-hydroxy-2-(hydroxymethyl)-2-methylpyrrolidine-1-carboxylate
CID 126838253
tert-butyl (2S,4R)-2-(hydroxymethyl)-2,4-dimethylpyrrolidine-1-carboxylate
CID 175637282
2-O-benzyl 1-O-tert-butyl (2R,4R)-4-hydroxy-2-methylpyrrolidine-1,2-dicarboxylate
CID 16757422
CID 67917543
CID 67917543
tert-butyl (2S)-2-phenylaziridine-1-carboxylate
CID 11769967

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,4-bis(diphenylphosphanyl)-2-(diphenylphosphanylmethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2,4-bis(diphenylphosphanyl)-2-(diphenylphosphanylmethyl)pyrrolidine-1-carboxylate (CID 23176947) is tert-butyl 2,4-bis(diphenylphosphanyl)-2-(diphenylphosphanylmethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2,4-bis(diphenylphosphanyl)-2-(diphenylphosphanylmethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2,4-bis(diphenylphosphanyl)-2-(diphenylphosphanylmethyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(P(c2ccccc2)c2ccccc2)CC1(CP(c1ccccc1)c1ccccc1)P(c1ccccc1)c1ccccc1.
What is the InChIKey of tert-butyl 2,4-bis(diphenylphosphanyl)-2-(diphenylphosphanylmethyl)pyrrolidine-1-carboxylate?
The InChIKey is UBVIWZOYPJJDHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H46NO2P3/c1-45(2,3)49-44(48)47-35-43(51(39-26-14-6-15-27-39)40-28-16-7-17-29-40)34-46(47,52(41-30-18-8-19-31-41)42-32-20-9-21-33-42)36-50(37-22-10-4-11-23-37)38-24-12-5-13-25-38/h4-33,43H,34-36H2,1-3H3.
What are the key properties of tert-butyl 2,4-bis(diphenylphosphanyl)-2-(diphenylphosphanylmethyl)pyrrolidine-1-carboxylate?
tert-butyl 2,4-bis(diphenylphosphanyl)-2-(diphenylphosphanylmethyl)pyrrolidine-1-carboxylate has a molecular weight of 737.80 g/mol, XLogP of 9.09, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2,4-bis(diphenylphosphanyl)-2-(diphenylphosphanylmethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 23176947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).