methyl (2S)-1-benzoyl-5-di(propan-2-yloxy)phosphorylpyrrolidine-2-carboxylate

C19H28NO6P — CID 53468019

IUPACmethyl (2S)-1-benzoyl-5-di(propan-2-yloxy)phosphorylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCC(P(=O)(OC(C)C)OC(C)C)N1C(=O)c1ccccc1
InChIInChI=1S/C19H28NO6P/c1-13(2)25-27(23,26-14(3)4)17-12-11-16(19(22)24-5)20(17)18(21)15-9-7-6-8-10-15/h6-10,13-14,16-17H,11-12H2,1-5H3/t16-,17?/m0/s1
InChIKeyOEDSPHIILIMBRQ-BHWOMJMDSA-N
MW397.41 g/mol
LogP3.83
Rot. Bonds7

About methyl (2S)-1-benzoyl-5-di(propan-2-yloxy)phosphorylpyrrolidine-2-carboxylate

methyl (2S)-1-benzoyl-5-di(propan-2-yloxy)phosphorylpyrrolidine-2-carboxylate (PubChem CID 53468019) has the molecular formula C19H28NO6P and a molecular weight of 397.41 g/mol. Its IUPAC name is methyl (2S)-1-benzoyl-5-di(propan-2-yloxy)phosphorylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-benzoyl-5-di(propan-2-yloxy)phosphorylpyrrolidine-2-carboxylate
PubChem CID53468019
Molecular FormulaC19H28NO6P
Molecular Weight397.41 g/mol
Exact Mass397.17
IUPAC Namemethyl (2S)-1-benzoyl-5-di(propan-2-yloxy)phosphorylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCC(P(=O)(OC(C)C)OC(C)C)N1C(=O)c1ccccc1
InChIInChI=1S/C19H28NO6P/c1-13(2)25-27(23,26-14(3)4)17-12-11-16(19(22)24-5)20(17)18(21)15-9-7-6-8-10-15/h6-10,13-14,16-17H,11-12H2,1-5H3/t16-,17?/m0/s1
InChIKeyOEDSPHIILIMBRQ-BHWOMJMDSA-N
XLogP3.83
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.41
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

dimethyl (3S,6S)-1,2-dibenzoyldiazinane-3,6-dicarboxylate
CID 10341495
methyl (2S,3aS,7aS)-1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 11162004
dimethyl (1R,2R,3S,4S)-7-benzoyl-7-azabicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 101084021
1-O-benzyl 2-O-methyl (2S)-5-dibutoxyphosphorylpyrrolidine-1,2-dicarboxylate
CID 53389736
methyl (2S,5R)-1-(dimethylcarbamoyl)-5-phenylpyrrolidine-2-carboxylate
CID 99859379
1-O-diphenylphosphinoselenoyl 2-O,5-O-dimethyl (2R,5R)-pyrrolidine-1,2,5-tricarboxylate
CID 10553240
dimethyl (2R,4S)-1-benzoyl-5-oxopiperidine-2,4-dicarboxylate
CID 95731671
methyl (2R,6R)-4-benzoyloxy-6-methyl-1-(2-methylpropanoyl)piperazine-2-carboxylate
CID 171625870
1-benzoyl-N-(1-phenylethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 112805006
methyl (2S,4S)-1-benzoyl-4-fluoropyrrolidine-2-carboxylate
CID 54485156
1-O-tert-butyl 2-O-methyl (2R,5S)-5-phenylpyrrolidine-1,2-dicarboxylate
CID 54216413
methyl (2S)-1-benzoyl-1-azaspiro[4.6]undecane-2-carboxylate
CID 102141683

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-benzoyl-5-di(propan-2-yloxy)phosphorylpyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-benzoyl-5-di(propan-2-yloxy)phosphorylpyrrolidine-2-carboxylate (CID 53468019) is methyl (2S)-1-benzoyl-5-di(propan-2-yloxy)phosphorylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-benzoyl-5-di(propan-2-yloxy)phosphorylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-benzoyl-5-di(propan-2-yloxy)phosphorylpyrrolidine-2-carboxylate is COC(=O)[C@@H]1CCC(P(=O)(OC(C)C)OC(C)C)N1C(=O)c1ccccc1.
What is the InChIKey of methyl (2S)-1-benzoyl-5-di(propan-2-yloxy)phosphorylpyrrolidine-2-carboxylate?
The InChIKey is OEDSPHIILIMBRQ-BHWOMJMDSA-N. The full InChI is InChI=1S/C19H28NO6P/c1-13(2)25-27(23,26-14(3)4)17-12-11-16(19(22)24-5)20(17)18(21)15-9-7-6-8-10-15/h6-10,13-14,16-17H,11-12H2,1-5H3/t16-,17?/m0/s1.
What are the key properties of methyl (2S)-1-benzoyl-5-di(propan-2-yloxy)phosphorylpyrrolidine-2-carboxylate?
methyl (2S)-1-benzoyl-5-di(propan-2-yloxy)phosphorylpyrrolidine-2-carboxylate has a molecular weight of 397.41 g/mol, XLogP of 3.83, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-benzoyl-5-di(propan-2-yloxy)phosphorylpyrrolidine-2-carboxylate is sourced from PubChem (CID 53468019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).