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

C33H35NO2P2 — CID 85298166

IUPACtert-butyl 2,4-bis(diphenylphosphanyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(P(c2ccccc2)c2ccccc2)CC1P(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H35NO2P2/c1-33(2,3)36-32(35)34-25-30(37(26-16-8-4-9-17-26)27-18-10-5-11-19-27)24-31(34)38(28-20-12-6-13-21-28)29-22-14-7-15-23-29/h4-23,30-31H,24-25H2,1-3H3
InChIKeyKDQCEKWIVBXWAK-UHFFFAOYSA-N
MW539.60 g/mol
LogP6.59
Rot. Bonds6

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

tert-butyl 2,4-bis(diphenylphosphanyl)pyrrolidine-1-carboxylate (PubChem CID 85298166) has the molecular formula C33H35NO2P2 and a molecular weight of 539.60 g/mol. Its IUPAC name is tert-butyl 2,4-bis(diphenylphosphanyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2,4-bis(diphenylphosphanyl)pyrrolidine-1-carboxylate
PubChem CID85298166
Molecular FormulaC33H35NO2P2
Molecular Weight539.60 g/mol
Exact Mass539.21
IUPAC Nametert-butyl 2,4-bis(diphenylphosphanyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(P(c2ccccc2)c2ccccc2)CC1P(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H35NO2P2/c1-33(2,3)36-32(35)34-25-30(37(26-16-8-4-9-17-26)27-18-10-5-11-19-27)24-31(34)38(28-20-12-6-13-21-28)29-22-14-7-15-23-29/h4-23,30-31H,24-25H2,1-3H3
InChIKeyKDQCEKWIVBXWAK-UHFFFAOYSA-N
XLogP6.59
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.60
LogP ≤ 56.59
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

(2S,4S)-(-)-N-BOC-4-Diphenylphosphino-2-diphenylphosphinomethyl-pyrrolidine
CID 10209545
tert-Butyl (S)-2-((diphenylphosphanyl)methyl)pyrrolidine-1-carboxylate
CID 15083816
Tert-butyl 4-diphenylphosphanyl-2-(diphenylphosphanylmethyl)pyrrolidine-1-carboxylate
CID 4428041
(2S,4S)-2-(Diphenylphosphinomethyl)-4-(dicyclohexylphosphino)-N-(t-butoxycarbonyl)pyrrolidine
CID 11731422
tert-butyl (2S,4S)-4-bis(3-methylphenyl)phosphanyl-2-[bis(3-methylphenyl)phosphanylmethyl]pyrrolidine-1-carboxylate
CID 18607034
Ethyl 4-diphenylphosphanyl-2-[(diphenylphosphanyl)-methyl]-pyrrolidine-1-carboxylate
CID 88907993
(2-(1-(tert-Butoxycarbonyl)piperidin-4-yl)ethyl)triphenylphosphonium iodide
CID 21180692
1-Fluorobutyl 4-diphenylphosphanyl-2-(diphenylphosphanylmethyl)pyrrolidine-1-carboxylate
CID 88027752
Tert-butyl 2-(2-(bromotriphenyl-l5-phosphaneyl)ethyl)pyrrolidine-1-carboxylate
CID 156025044
N-butyl-N-[2-(diphenylphosphoryl)ethyl]-2-(diphenylphosphoryl)acetamide
CID 168008283
CID 176441838
CID 176441838
tert-butyl (2S,4S)-4-diphenylphosphanyl-2-(diphenylphosphanylmethyl)pyrrolidine-1-carboxylate;ruthenium(2+);bis(2,2,2-trifluoroacetate)
CID 11535256

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,4-bis(diphenylphosphanyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2,4-bis(diphenylphosphanyl)pyrrolidine-1-carboxylate (CID 85298166) is tert-butyl 2,4-bis(diphenylphosphanyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2,4-bis(diphenylphosphanyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2,4-bis(diphenylphosphanyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(P(c2ccccc2)c2ccccc2)CC1P(c1ccccc1)c1ccccc1.
What is the InChIKey of tert-butyl 2,4-bis(diphenylphosphanyl)pyrrolidine-1-carboxylate?
The InChIKey is KDQCEKWIVBXWAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35NO2P2/c1-33(2,3)36-32(35)34-25-30(37(26-16-8-4-9-17-26)27-18-10-5-11-19-27)24-31(34)38(28-20-12-6-13-21-28)29-22-14-7-15-23-29/h4-23,30-31H,24-25H2,1-3H3.
What are the key properties of tert-butyl 2,4-bis(diphenylphosphanyl)pyrrolidine-1-carboxylate?
tert-butyl 2,4-bis(diphenylphosphanyl)pyrrolidine-1-carboxylate has a molecular weight of 539.60 g/mol, XLogP of 6.59, 6 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)pyrrolidine-1-carboxylate is sourced from PubChem (CID 85298166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).