tert-butyl (3R,4S)-3-(diphenylphosphinothioylmethyl)-4-methylpyrrolidine-1-carboxylate

C23H30NO2PS — CID 11654575

IUPACtert-butyl (3R,4S)-3-(diphenylphosphinothioylmethyl)-4-methylpyrrolidine-1-carboxylate
SMILESC[C@@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1CP(=S)(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H30NO2PS/c1-18-15-24(22(25)26-23(2,3)4)16-19(18)17-27(28,20-11-7-5-8-12-20)21-13-9-6-10-14-21/h5-14,18-19H,15-17H2,1-4H3/t18-,19-/m1/s1
InChIKeyFCOQVEOHKWZITH-RTBURBONSA-N
MW415.54 g/mol
LogP4.62
Rot. Bonds4

About tert-butyl (3R,4S)-3-(diphenylphosphinothioylmethyl)-4-methylpyrrolidine-1-carboxylate

tert-butyl (3R,4S)-3-(diphenylphosphinothioylmethyl)-4-methylpyrrolidine-1-carboxylate (PubChem CID 11654575) has the molecular formula C23H30NO2PS and a molecular weight of 415.54 g/mol. Its IUPAC name is tert-butyl (3R,4S)-3-(diphenylphosphinothioylmethyl)-4-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4S)-3-(diphenylphosphinothioylmethyl)-4-methylpyrrolidine-1-carboxylate
PubChem CID11654575
Molecular FormulaC23H30NO2PS
Molecular Weight415.54 g/mol
Exact Mass415.17
IUPAC Nametert-butyl (3R,4S)-3-(diphenylphosphinothioylmethyl)-4-methylpyrrolidine-1-carboxylate
SMILESC[C@@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1CP(=S)(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H30NO2PS/c1-18-15-24(22(25)26-23(2,3)4)16-19(18)17-27(28,20-11-7-5-8-12-20)21-13-9-6-10-14-21/h5-14,18-19H,15-17H2,1-4H3/t18-,19-/m1/s1
InChIKeyFCOQVEOHKWZITH-RTBURBONSA-N
XLogP4.62
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

tert-Butyl (S)-2-((diphenylphosphanyl)methyl)pyrrolidine-1-carboxylate
CID 15083816
tert-butyl (2S)-2-[bis(2-methylphenyl)phosphanylmethyl]pyrrolidine-1-carboxylate
CID 135000059
(2S,4S)-2-(Diphenylphosphinomethyl)-4-(dicyclohexylphosphino)-N-(t-butoxycarbonyl)pyrrolidine
CID 11731422
Tert-butyl 2-[methyl(diphenyl)silyl]pyrrolidine-1-carboxylate
CID 75153095
Tert-butyl 2,4-bis(diphenylphosphanyl)pyrrolidine-1-carboxylate
CID 85298166
Tert-butyl 2-[2-methylbut-3-enyl(diphenyl)silyl]pyrrolidine-1-carboxylate
CID 101448053
tert-butyl (2S)-2-(diphenylphosphanylmethyl)-2,5-dihydropyrrole-1-carboxylate
CID 132566679
CID 134952958
CID 134952958
Tert-butyl 2-(2-(bromotriphenyl-l5-phosphaneyl)ethyl)pyrrolidine-1-carboxylate
CID 156025044
Ethyl 2-diphenylphosphorylpyrrolidine-1-carboxylate
CID 10854845
Tert-butyl 3-methyl-4-[[octoxy(phenyl)phosphinothioyl]methyl]pyrrolidine-1-carboxylate
CID 11669938
Tert-butyl 3-(diphenylphosphinothioylmethyl)-4-methylpyrrolidine-1-carboxylate
CID 73043489

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4S)-3-(diphenylphosphinothioylmethyl)-4-methylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4S)-3-(diphenylphosphinothioylmethyl)-4-methylpyrrolidine-1-carboxylate (CID 11654575) is tert-butyl (3R,4S)-3-(diphenylphosphinothioylmethyl)-4-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4S)-3-(diphenylphosphinothioylmethyl)-4-methylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4S)-3-(diphenylphosphinothioylmethyl)-4-methylpyrrolidine-1-carboxylate is C[C@@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1CP(=S)(c1ccccc1)c1ccccc1.
What is the InChIKey of tert-butyl (3R,4S)-3-(diphenylphosphinothioylmethyl)-4-methylpyrrolidine-1-carboxylate?
The InChIKey is FCOQVEOHKWZITH-RTBURBONSA-N. The full InChI is InChI=1S/C23H30NO2PS/c1-18-15-24(22(25)26-23(2,3)4)16-19(18)17-27(28,20-11-7-5-8-12-20)21-13-9-6-10-14-21/h5-14,18-19H,15-17H2,1-4H3/t18-,19-/m1/s1.
What are the key properties of tert-butyl (3R,4S)-3-(diphenylphosphinothioylmethyl)-4-methylpyrrolidine-1-carboxylate?
tert-butyl (3R,4S)-3-(diphenylphosphinothioylmethyl)-4-methylpyrrolidine-1-carboxylate has a molecular weight of 415.54 g/mol, XLogP of 4.62, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4S)-3-(diphenylphosphinothioylmethyl)-4-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 11654575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).