methyl (2S,4S)-4-dicyclohexylphosphanyl-2-(diphenylphosphanylmethyl)pyrrolidine-1-carboxylate

C31H43NO2P2 — CID 14646170

IUPACmethyl (2S,4S)-4-dicyclohexylphosphanyl-2-(diphenylphosphanylmethyl)pyrrolidine-1-carboxylate
SMILESCOC(=O)N1C[C@@H](P(C2CCCCC2)C2CCCCC2)C[C@H]1CP(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H43NO2P2/c1-34-31(33)32-23-30(36(28-18-10-4-11-19-28)29-20-12-5-13-21-29)22-25(32)24-35(26-14-6-2-7-15-26)27-16-8-3-9-17-27/h2-3,6-9,14-17,25,28-30H,4-5,10-13,18-24H2,1H3/t25-,30-/m0/s1
InChIKeyVOUOZIPDRAGCLI-QCDSWUKFSA-N
MW523.64 g/mol
LogP7.48
Rot. Bonds7

About methyl (2S,4S)-4-dicyclohexylphosphanyl-2-(diphenylphosphanylmethyl)pyrrolidine-1-carboxylate

methyl (2S,4S)-4-dicyclohexylphosphanyl-2-(diphenylphosphanylmethyl)pyrrolidine-1-carboxylate (PubChem CID 14646170) has the molecular formula C31H43NO2P2 and a molecular weight of 523.64 g/mol. Its IUPAC name is methyl (2S,4S)-4-dicyclohexylphosphanyl-2-(diphenylphosphanylmethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4S)-4-dicyclohexylphosphanyl-2-(diphenylphosphanylmethyl)pyrrolidine-1-carboxylate
PubChem CID14646170
Molecular FormulaC31H43NO2P2
Molecular Weight523.64 g/mol
Exact Mass523.28
IUPAC Namemethyl (2S,4S)-4-dicyclohexylphosphanyl-2-(diphenylphosphanylmethyl)pyrrolidine-1-carboxylate
SMILESCOC(=O)N1C[C@@H](P(C2CCCCC2)C2CCCCC2)C[C@H]1CP(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H43NO2P2/c1-34-31(33)32-23-30(36(28-18-10-4-11-19-28)29-20-12-5-13-21-29)22-25(32)24-35(26-14-6-2-7-15-26)27-16-8-3-9-17-27/h2-3,6-9,14-17,25,28-30H,4-5,10-13,18-24H2,1H3/t25-,30-/m0/s1
InChIKeyVOUOZIPDRAGCLI-QCDSWUKFSA-N
XLogP7.48
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.64
LogP ≤ 57.48
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 (2S,4S)-4-[cyclohexyl(phenyl)phosphanyl]-2-(diphenylphosphanylmethyl)pyrrolidine-1-carboxylate
CID 100927918
ethyl 4-diphenylphosphanyl-2-(diphenylphosphanylmethyl)pyrrolidine-1-carboxylate
CID 88907993
2-[2-[2-[2-[2-[2-[2-[2-[2-(2-dodecoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl (2S,4S)-4-diphenylphosphanyl-2-(diphenylphosphanylmethyl)pyrrolidine-1-carboxylate
CID 10898456
1-[(2S,4S)-4-diphenylphosphanyl-2-(diphenylphosphanylmethyl)pyrrolidin-1-yl]ethanone
CID 15321970
4-diphenylphosphanyl-2-(diphenylphosphanylmethyl)-N-(1-phenylethyl)pyrrolidine-1-carboxamide
CID 87447868
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
1-[(2S)-2-(diphenylphosphanylmethyl)pyrrolidin-1-yl]propan-1-one
CID 15534450
4-diphenylphosphanyl-2-(diphenylphosphanylmethyl)-N-(2-phenylethyl)pyrrolidine-1-carboxamide
CID 87447114
butyl 4-dicyclohexylphosphanyl-2-[diphenyl(phosphanyl)methyl]pyrrolidine-1-carboxylate
CID 87434810
methyl 2-benzylazepane-1-carboxylate
CID 102314657
propanoic acid;ruthenium;bis(tricyclohexylphosphane)
CID 10974652

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S)-4-dicyclohexylphosphanyl-2-(diphenylphosphanylmethyl)pyrrolidine-1-carboxylate?
The IUPAC name of methyl (2S,4S)-4-dicyclohexylphosphanyl-2-(diphenylphosphanylmethyl)pyrrolidine-1-carboxylate (CID 14646170) is methyl (2S,4S)-4-dicyclohexylphosphanyl-2-(diphenylphosphanylmethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for methyl (2S,4S)-4-dicyclohexylphosphanyl-2-(diphenylphosphanylmethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for methyl (2S,4S)-4-dicyclohexylphosphanyl-2-(diphenylphosphanylmethyl)pyrrolidine-1-carboxylate is COC(=O)N1C[C@@H](P(C2CCCCC2)C2CCCCC2)C[C@H]1CP(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl (2S,4S)-4-dicyclohexylphosphanyl-2-(diphenylphosphanylmethyl)pyrrolidine-1-carboxylate?
The InChIKey is VOUOZIPDRAGCLI-QCDSWUKFSA-N. The full InChI is InChI=1S/C31H43NO2P2/c1-34-31(33)32-23-30(36(28-18-10-4-11-19-28)29-20-12-5-13-21-29)22-25(32)24-35(26-14-6-2-7-15-26)27-16-8-3-9-17-27/h2-3,6-9,14-17,25,28-30H,4-5,10-13,18-24H2,1H3/t25-,30-/m0/s1.
What are the key properties of methyl (2S,4S)-4-dicyclohexylphosphanyl-2-(diphenylphosphanylmethyl)pyrrolidine-1-carboxylate?
methyl (2S,4S)-4-dicyclohexylphosphanyl-2-(diphenylphosphanylmethyl)pyrrolidine-1-carboxylate has a molecular weight of 523.64 g/mol, XLogP of 7.48, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S)-4-dicyclohexylphosphanyl-2-(diphenylphosphanylmethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 14646170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).