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

C34H37NO2P2 — CID 10209545

IUPACtert-butyl (2S,4S)-4-diphenylphosphanyl-2-(diphenylphosphanylmethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](P(c2ccccc2)c2ccccc2)C[C@H]1CP(c1ccccc1)c1ccccc1
InChIInChI=1S/C34H37NO2P2/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/h4-23,27,32H,24-26H2,1-3H3/t27-,32-/m0/s1
InChIKeyBFMKBYZEJOQYIM-UCGGBYDDSA-N
MW553.62 g/mol
LogP6.63
Rot. Bonds7

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

tert-butyl (2S,4S)-4-diphenylphosphanyl-2-(diphenylphosphanylmethyl)pyrrolidine-1-carboxylate (PubChem CID 10209545) has the molecular formula C34H37NO2P2 and a molecular weight of 553.62 g/mol. Its IUPAC name is tert-butyl (2S,4S)-4-diphenylphosphanyl-2-(diphenylphosphanylmethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4S)-4-diphenylphosphanyl-2-(diphenylphosphanylmethyl)pyrrolidine-1-carboxylate
PubChem CID10209545
Molecular FormulaC34H37NO2P2
Molecular Weight553.62 g/mol
Exact Mass553.23
IUPAC Nametert-butyl (2S,4S)-4-diphenylphosphanyl-2-(diphenylphosphanylmethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](P(c2ccccc2)c2ccccc2)C[C@H]1CP(c1ccccc1)c1ccccc1
InChIInChI=1S/C34H37NO2P2/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/h4-23,27,32H,24-26H2,1-3H3/t27-,32-/m0/s1
InChIKeyBFMKBYZEJOQYIM-UCGGBYDDSA-N
XLogP6.63
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.62
LogP ≤ 56.63
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 (2S,4S)-4-diphenylphosphanyl-2-(diphenylphosphanylmethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4S)-4-diphenylphosphanyl-2-(diphenylphosphanylmethyl)pyrrolidine-1-carboxylate (CID 10209545) is tert-butyl (2S,4S)-4-diphenylphosphanyl-2-(diphenylphosphanylmethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4S)-4-diphenylphosphanyl-2-(diphenylphosphanylmethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4S)-4-diphenylphosphanyl-2-(diphenylphosphanylmethyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](P(c2ccccc2)c2ccccc2)C[C@H]1CP(c1ccccc1)c1ccccc1.
What is the InChIKey of tert-butyl (2S,4S)-4-diphenylphosphanyl-2-(diphenylphosphanylmethyl)pyrrolidine-1-carboxylate?
The InChIKey is BFMKBYZEJOQYIM-UCGGBYDDSA-N. The full InChI is InChI=1S/C34H37NO2P2/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/h4-23,27,32H,24-26H2,1-3H3/t27-,32-/m0/s1.
What are the key properties of tert-butyl (2S,4S)-4-diphenylphosphanyl-2-(diphenylphosphanylmethyl)pyrrolidine-1-carboxylate?
tert-butyl (2S,4S)-4-diphenylphosphanyl-2-(diphenylphosphanylmethyl)pyrrolidine-1-carboxylate has a molecular weight of 553.62 g/mol, XLogP of 6.63, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4S)-4-diphenylphosphanyl-2-(diphenylphosphanylmethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 10209545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).