tert-butyl 3-methyl-4-[[octoxy(phenyl)phosphinothioyl]methyl]pyrrolidine-1-carboxylate

C25H42NO3PS — CID 11669938

IUPACtert-butyl 3-methyl-4-[[octoxy(phenyl)phosphinothioyl]methyl]pyrrolidine-1-carboxylate
SMILESCCCCCCCCOP(=S)(CC1CN(C(=O)OC(C)(C)C)CC1C)c1ccccc1
InChIInChI=1S/C25H42NO3PS/c1-6-7-8-9-10-14-17-28-30(31,23-15-12-11-13-16-23)20-22-19-26(18-21(22)2)24(27)29-25(3,4)5/h11-13,15-16,21-22H,6-10,14,17-20H2,1-5H3
InChIKeyCMEBTDXEQMPQSQ-UHFFFAOYSA-N
MW467.66 g/mol
LogP6.59
Rot. Bonds11

About tert-butyl 3-methyl-4-[[octoxy(phenyl)phosphinothioyl]methyl]pyrrolidine-1-carboxylate

tert-butyl 3-methyl-4-[[octoxy(phenyl)phosphinothioyl]methyl]pyrrolidine-1-carboxylate (PubChem CID 11669938) has the molecular formula C25H42NO3PS and a molecular weight of 467.66 g/mol. Its IUPAC name is tert-butyl 3-methyl-4-[[octoxy(phenyl)phosphinothioyl]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-methyl-4-[[octoxy(phenyl)phosphinothioyl]methyl]pyrrolidine-1-carboxylate
PubChem CID11669938
Molecular FormulaC25H42NO3PS
Molecular Weight467.66 g/mol
Exact Mass467.26
IUPAC Nametert-butyl 3-methyl-4-[[octoxy(phenyl)phosphinothioyl]methyl]pyrrolidine-1-carboxylate
SMILESCCCCCCCCOP(=S)(CC1CN(C(=O)OC(C)(C)C)CC1C)c1ccccc1
InChIInChI=1S/C25H42NO3PS/c1-6-7-8-9-10-14-17-28-30(31,23-15-12-11-13-16-23)20-22-19-26(18-21(22)2)24(27)29-25(3,4)5/h11-13,15-16,21-22H,6-10,14,17-20H2,1-5H3
InChIKeyCMEBTDXEQMPQSQ-UHFFFAOYSA-N
XLogP6.59
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.66
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Tert-butyl 3-methyl-2-[[octoxy(phenyl)phosphinothioyl]methyl]pyrrolidine-1-carboxylate
CID 134935944
Tert-butyl 3-(diphenylphosphinothioylmethyl)-4-methylpyrrolidine-1-carboxylate
CID 73043489
tert-butyl (3R,4S)-3-(diphenylphosphinothioylmethyl)-4-methylpyrrolidine-1-carboxylate
CID 11654575

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-methyl-4-[[octoxy(phenyl)phosphinothioyl]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-methyl-4-[[octoxy(phenyl)phosphinothioyl]methyl]pyrrolidine-1-carboxylate (CID 11669938) is tert-butyl 3-methyl-4-[[octoxy(phenyl)phosphinothioyl]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-methyl-4-[[octoxy(phenyl)phosphinothioyl]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-methyl-4-[[octoxy(phenyl)phosphinothioyl]methyl]pyrrolidine-1-carboxylate is CCCCCCCCOP(=S)(CC1CN(C(=O)OC(C)(C)C)CC1C)c1ccccc1.
What is the InChIKey of tert-butyl 3-methyl-4-[[octoxy(phenyl)phosphinothioyl]methyl]pyrrolidine-1-carboxylate?
The InChIKey is CMEBTDXEQMPQSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42NO3PS/c1-6-7-8-9-10-14-17-28-30(31,23-15-12-11-13-16-23)20-22-19-26(18-21(22)2)24(27)29-25(3,4)5/h11-13,15-16,21-22H,6-10,14,17-20H2,1-5H3.
What are the key properties of tert-butyl 3-methyl-4-[[octoxy(phenyl)phosphinothioyl]methyl]pyrrolidine-1-carboxylate?
tert-butyl 3-methyl-4-[[octoxy(phenyl)phosphinothioyl]methyl]pyrrolidine-1-carboxylate has a molecular weight of 467.66 g/mol, XLogP of 6.59, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-methyl-4-[[octoxy(phenyl)phosphinothioyl]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 11669938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).