tert-butyl (2S,4S)-4-[cyclohexyl(phenyl)phosphanyl]-2-(diphenylphosphanylmethyl)pyrrolidine-1-carboxylate

C34H43NO2P2 — CID 100927918

IUPACtert-butyl (2S,4S)-4-[cyclohexyl(phenyl)phosphanyl]-2-(diphenylphosphanylmethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](P(c2ccccc2)C2CCCCC2)C[C@H]1CP(c1ccccc1)c1ccccc1
InChIInChI=1S/C34H43NO2P2/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/h4-6,8-13,16-21,27,31-32H,7,14-15,22-26H2,1-3H3/t27-,32-,39?/m0/s1
InChIKeySFSMYRZRSFXWDD-CFNPXHJDSA-N
MW559.67 g/mol
LogP7.64
Rot. Bonds7

About tert-butyl (2S,4S)-4-[cyclohexyl(phenyl)phosphanyl]-2-(diphenylphosphanylmethyl)pyrrolidine-1-carboxylate

tert-butyl (2S,4S)-4-[cyclohexyl(phenyl)phosphanyl]-2-(diphenylphosphanylmethyl)pyrrolidine-1-carboxylate (PubChem CID 100927918) has the molecular formula C34H43NO2P2 and a molecular weight of 559.67 g/mol. Its IUPAC name is tert-butyl (2S,4S)-4-[cyclohexyl(phenyl)phosphanyl]-2-(diphenylphosphanylmethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4S)-4-[cyclohexyl(phenyl)phosphanyl]-2-(diphenylphosphanylmethyl)pyrrolidine-1-carboxylate
PubChem CID100927918
Molecular FormulaC34H43NO2P2
Molecular Weight559.67 g/mol
Exact Mass559.28
IUPAC Nametert-butyl (2S,4S)-4-[cyclohexyl(phenyl)phosphanyl]-2-(diphenylphosphanylmethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](P(c2ccccc2)C2CCCCC2)C[C@H]1CP(c1ccccc1)c1ccccc1
InChIInChI=1S/C34H43NO2P2/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/h4-6,8-13,16-21,27,31-32H,7,14-15,22-26H2,1-3H3/t27-,32-,39?/m0/s1
InChIKeySFSMYRZRSFXWDD-CFNPXHJDSA-N
XLogP7.64
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.67
LogP ≤ 57.64
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

CID 11549830
CID 11549830
methyl (2S,4S)-4-dicyclohexylphosphanyl-2-(diphenylphosphanylmethyl)pyrrolidine-1-carboxylate
CID 14646170
tert-butyl (2S,4S)-4-diphenylphosphanyl-2-(diphenylphosphanylmethyl)pyrrolidine-1-carboxylate;bis((1Z,5Z)-cycloocta-1,5-diene);rhodium;tetrafluoroborate
CID 11170575
acetic acid;dicyclohexyl(phenyl)phosphane
CID 172794555
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
tert-butyl 4-benzhydryl-2-(2,2-diphenylethyl)pyrrolidine-1-carboxylate
CID 90384844
4-diphenylphosphanyl-2-(diphenylphosphanylmethyl)-N-(1-phenylethyl)pyrrolidine-1-carboxamide
CID 87447868
tert-butyl (2S)-2-benzylpiperidine-1-carboxylate
CID 94006022
tert-butyl (2R)-2-benzylpiperidine-1-carboxylate
CID 67726841
tert-butyl 2-(phenylsulfanylmethyl)piperidine-1-carboxylate
CID 69343898
tert-butyl (2R)-2-[(2S)-2-hydroxy-2-phenylethyl]piperidine-1-carboxylate
CID 11197513
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]-2-phenylacetic acid
CID 58913468

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-4-[cyclohexyl(phenyl)phosphanyl]-2-(diphenylphosphanylmethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4S)-4-[cyclohexyl(phenyl)phosphanyl]-2-(diphenylphosphanylmethyl)pyrrolidine-1-carboxylate (CID 100927918) is tert-butyl (2S,4S)-4-[cyclohexyl(phenyl)phosphanyl]-2-(diphenylphosphanylmethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4S)-4-[cyclohexyl(phenyl)phosphanyl]-2-(diphenylphosphanylmethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4S)-4-[cyclohexyl(phenyl)phosphanyl]-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-[cyclohexyl(phenyl)phosphanyl]-2-(diphenylphosphanylmethyl)pyrrolidine-1-carboxylate?
The InChIKey is SFSMYRZRSFXWDD-CFNPXHJDSA-N. The full InChI is InChI=1S/C34H43NO2P2/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/h4-6,8-13,16-21,27,31-32H,7,14-15,22-26H2,1-3H3/t27-,32-,39?/m0/s1.
What are the key properties of tert-butyl (2S,4S)-4-[cyclohexyl(phenyl)phosphanyl]-2-(diphenylphosphanylmethyl)pyrrolidine-1-carboxylate?
tert-butyl (2S,4S)-4-[cyclohexyl(phenyl)phosphanyl]-2-(diphenylphosphanylmethyl)pyrrolidine-1-carboxylate has a molecular weight of 559.67 g/mol, XLogP of 7.64, 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-[cyclohexyl(phenyl)phosphanyl]-2-(diphenylphosphanylmethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 100927918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).