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

C23H30NO2P — CID 58098354

IUPACtert-butyl (2S,4S)-2-(diphenylphosphanylmethyl)-4-methylpyrrolidine-1-carboxylate
SMILESC[C@H]1C[C@@H](CP(c2ccccc2)c2ccccc2)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C23H30NO2P/c1-18-15-19(24(16-18)22(25)26-23(2,3)4)17-27(20-11-7-5-8-12-20)21-13-9-6-10-14-21/h5-14,18-19H,15-17H2,1-4H3/t18-,19-/m0/s1
InChIKeyVYVDLHIXINBCQM-OALUTQOASA-N
MW383.47 g/mol
LogP4.76
Rot. Bonds4

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

tert-butyl (2S,4S)-2-(diphenylphosphanylmethyl)-4-methylpyrrolidine-1-carboxylate (PubChem CID 58098354) has the molecular formula C23H30NO2P and a molecular weight of 383.47 g/mol. Its IUPAC name is tert-butyl (2S,4S)-2-(diphenylphosphanylmethyl)-4-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4S)-2-(diphenylphosphanylmethyl)-4-methylpyrrolidine-1-carboxylate
PubChem CID58098354
Molecular FormulaC23H30NO2P
Molecular Weight383.47 g/mol
Exact Mass383.20
IUPAC Nametert-butyl (2S,4S)-2-(diphenylphosphanylmethyl)-4-methylpyrrolidine-1-carboxylate
SMILESC[C@H]1C[C@@H](CP(c2ccccc2)c2ccccc2)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C23H30NO2P/c1-18-15-19(24(16-18)22(25)26-23(2,3)4)17-27(20-11-7-5-8-12-20)21-13-9-6-10-14-21/h5-14,18-19H,15-17H2,1-4H3/t18-,19-/m0/s1
InChIKeyVYVDLHIXINBCQM-OALUTQOASA-N
XLogP4.76
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 54.76
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 (2S)-2-[(E)-2-phenylethenyl]pyrrolidine-1-carboxylate
CID 11242774
tert-Butyl (S)-2-((diphenylphosphanyl)methyl)pyrrolidine-1-carboxylate
CID 15083816
tert-butyl (2S)-2-[(1R)-1,2-difluoro-2,2-diphenylethyl]pyrrolidine-1-carboxylate
CID 134849352
Tert-butyl 2-(1-fluoro-2,2-diphenylethenyl)pyrrolidine-1-carboxylate
CID 134854188
tert-butyl (2S)-2-[(1S)-1,2-difluoro-2,2-diphenylethyl]pyrrolidine-1-carboxylate
CID 135029423
tert-butyl (2S)-2-[bis(2-methylphenyl)phosphanylmethyl]pyrrolidine-1-carboxylate
CID 135000059
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 (E)-2-(3-phenylallyl)pyrrolidine-1-carboxylate
CID 12181718
tert-butyl (2S,4S)-4-bis(3-methylphenyl)phosphanyl-2-[bis(3-methylphenyl)phosphanylmethyl]pyrrolidine-1-carboxylate
CID 18607034
Tert-butyl 2-(3-phenylprop-2-enyl)pyrrolidine-1-carboxylate
CID 53679757

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-2-(diphenylphosphanylmethyl)-4-methylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4S)-2-(diphenylphosphanylmethyl)-4-methylpyrrolidine-1-carboxylate (CID 58098354) is tert-butyl (2S,4S)-2-(diphenylphosphanylmethyl)-4-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4S)-2-(diphenylphosphanylmethyl)-4-methylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4S)-2-(diphenylphosphanylmethyl)-4-methylpyrrolidine-1-carboxylate is C[C@H]1C[C@@H](CP(c2ccccc2)c2ccccc2)N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (2S,4S)-2-(diphenylphosphanylmethyl)-4-methylpyrrolidine-1-carboxylate?
The InChIKey is VYVDLHIXINBCQM-OALUTQOASA-N. The full InChI is InChI=1S/C23H30NO2P/c1-18-15-19(24(16-18)22(25)26-23(2,3)4)17-27(20-11-7-5-8-12-20)21-13-9-6-10-14-21/h5-14,18-19H,15-17H2,1-4H3/t18-,19-/m0/s1.
What are the key properties of tert-butyl (2S,4S)-2-(diphenylphosphanylmethyl)-4-methylpyrrolidine-1-carboxylate?
tert-butyl (2S,4S)-2-(diphenylphosphanylmethyl)-4-methylpyrrolidine-1-carboxylate has a molecular weight of 383.47 g/mol, XLogP of 4.76, 4 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-(diphenylphosphanylmethyl)-4-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 58098354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).