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

C35H39NO2P2 — CID 14470565

IUPACtert-butyl (2S,4S)-2,4-bis(diphenylphosphanylmethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](CP(c2ccccc2)c2ccccc2)C[C@H]1CP(c1ccccc1)c1ccccc1
InChIInChI=1S/C35H39NO2P2/c1-35(2,3)38-34(37)36-25-28(26-39(30-16-8-4-9-17-30)31-18-10-5-11-19-31)24-29(36)27-40(32-20-12-6-13-21-32)33-22-14-7-15-23-33/h4-23,28-29H,24-27H2,1-3H3/t28-,29-/m0/s1
InChIKeyOGPDLIRXKOHAEP-VMPREFPWSA-N
MW567.65 g/mol
LogP6.88
Rot. Bonds8

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

tert-butyl (2S,4S)-2,4-bis(diphenylphosphanylmethyl)pyrrolidine-1-carboxylate (PubChem CID 14470565) has the molecular formula C35H39NO2P2 and a molecular weight of 567.65 g/mol. Its IUPAC name is tert-butyl (2S,4S)-2,4-bis(diphenylphosphanylmethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4S)-2,4-bis(diphenylphosphanylmethyl)pyrrolidine-1-carboxylate
PubChem CID14470565
Molecular FormulaC35H39NO2P2
Molecular Weight567.65 g/mol
Exact Mass567.25
IUPAC Nametert-butyl (2S,4S)-2,4-bis(diphenylphosphanylmethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](CP(c2ccccc2)c2ccccc2)C[C@H]1CP(c1ccccc1)c1ccccc1
InChIInChI=1S/C35H39NO2P2/c1-35(2,3)38-34(37)36-25-28(26-39(30-16-8-4-9-17-30)31-18-10-5-11-19-31)24-29(36)27-40(32-20-12-6-13-21-32)33-22-14-7-15-23-33/h4-23,28-29H,24-27H2,1-3H3/t28-,29-/m0/s1
InChIKeyOGPDLIRXKOHAEP-VMPREFPWSA-N
XLogP6.88
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.65
LogP ≤ 56.88
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)-2,4-bis(diphenylphosphanylmethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4S)-2,4-bis(diphenylphosphanylmethyl)pyrrolidine-1-carboxylate (CID 14470565) is tert-butyl (2S,4S)-2,4-bis(diphenylphosphanylmethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4S)-2,4-bis(diphenylphosphanylmethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4S)-2,4-bis(diphenylphosphanylmethyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](CP(c2ccccc2)c2ccccc2)C[C@H]1CP(c1ccccc1)c1ccccc1.
What is the InChIKey of tert-butyl (2S,4S)-2,4-bis(diphenylphosphanylmethyl)pyrrolidine-1-carboxylate?
The InChIKey is OGPDLIRXKOHAEP-VMPREFPWSA-N. The full InChI is InChI=1S/C35H39NO2P2/c1-35(2,3)38-34(37)36-25-28(26-39(30-16-8-4-9-17-30)31-18-10-5-11-19-31)24-29(36)27-40(32-20-12-6-13-21-32)33-22-14-7-15-23-33/h4-23,28-29H,24-27H2,1-3H3/t28-,29-/m0/s1.
What are the key properties of tert-butyl (2S,4S)-2,4-bis(diphenylphosphanylmethyl)pyrrolidine-1-carboxylate?
tert-butyl (2S,4S)-2,4-bis(diphenylphosphanylmethyl)pyrrolidine-1-carboxylate has a molecular weight of 567.65 g/mol, XLogP of 6.88, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4S)-2,4-bis(diphenylphosphanylmethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 14470565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).