1-O-benzyl 2-O-methyl (2S)-5-dibutoxyphosphorylpyrrolidine-1,2-dicarboxylate

C22H34NO7P — CID 53389736

IUPAC1-O-benzyl 2-O-methyl (2S)-5-dibutoxyphosphorylpyrrolidine-1,2-dicarboxylate
SMILESCCCCOP(=O)(OCCCC)C1CC[C@@H](C(=O)OC)N1C(=O)OCc1ccccc1
InChIInChI=1S/C22H34NO7P/c1-4-6-15-29-31(26,30-16-7-5-2)20-14-13-19(21(24)27-3)23(20)22(25)28-17-18-11-9-8-10-12-18/h8-12,19-20H,4-7,13-17H2,1-3H3/t19-,20?/m0/s1
InChIKeyURXLNJQYGWFHPQ-XJDOXCRVSA-N
MW455.49 g/mol
LogP5.11
Rot. Bonds12

About 1-O-benzyl 2-O-methyl (2S)-5-dibutoxyphosphorylpyrrolidine-1,2-dicarboxylate

1-O-benzyl 2-O-methyl (2S)-5-dibutoxyphosphorylpyrrolidine-1,2-dicarboxylate (PubChem CID 53389736) has the molecular formula C22H34NO7P and a molecular weight of 455.49 g/mol. Its IUPAC name is 1-O-benzyl 2-O-methyl (2S)-5-dibutoxyphosphorylpyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 2-O-methyl (2S)-5-dibutoxyphosphorylpyrrolidine-1,2-dicarboxylate
PubChem CID53389736
Molecular FormulaC22H34NO7P
Molecular Weight455.49 g/mol
Exact Mass455.21
IUPAC Name1-O-benzyl 2-O-methyl (2S)-5-dibutoxyphosphorylpyrrolidine-1,2-dicarboxylate
SMILESCCCCOP(=O)(OCCCC)C1CC[C@@H](C(=O)OC)N1C(=O)OCc1ccccc1
InChIInChI=1S/C22H34NO7P/c1-4-6-15-29-31(26,30-16-7-5-2)20-14-13-19(21(24)27-3)23(20)22(25)28-17-18-11-9-8-10-12-18/h8-12,19-20H,4-7,13-17H2,1-3H3/t19-,20?/m0/s1
InChIKeyURXLNJQYGWFHPQ-XJDOXCRVSA-N
XLogP5.11
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.49
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

1-O-benzyl 2-O-methyl (2R,5R)-5-carbamoylpyrrolidine-1,2-dicarboxylate
CID 57408271
1-O-benzyl 2-O-methyl (2S,5R)-5-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate
CID 15382863
1-O-benzyl 2-O,5-O-diethyl (2S,5R)-pyrrolidine-1,2,5-tricarboxylate
CID 126495779
1-O-benzyl 2-O,5-O-diethyl pyrrolidine-1,2,5-tricarboxylate
CID 135148581
1-O-benzyl 2-O-methyl (2S,5R)-5-[dimethyl(phenyl)silyl]pyrrolidine-1,2-dicarboxylate
CID 134969955
1-O-benzyl 2-O-methyl (2S,5R)-5-(4-methylphenyl)pyrrolidine-1,2-dicarboxylate
CID 25196147
1-O-benzyl 2-O-methyl (2S,5R)-5-prop-2-enylpyrrolidine-1,2-dicarboxylate
CID 25192365
1-O-benzyl 2-O-methyl (2S,5R)-5-(2,4,6-triethylphenyl)pyrrolidine-1,2-dicarboxylate
CID 25019744
1-O-benzyl 2-O-methyl (2S)-5-(2,4,6-triethylphenyl)pyrrolidine-1,2-dicarboxylate
CID 101458110
1-O-benzyl 2-O-methyl 5-(2,4,6-trimethylphenyl)pyrrolidine-1,2-dicarboxylate
CID 74406087
methyl (2S)-1-[(2R)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 118687273
methyl (2S)-1-[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 12859190

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 2-O-methyl (2S)-5-dibutoxyphosphorylpyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-benzyl 2-O-methyl (2S)-5-dibutoxyphosphorylpyrrolidine-1,2-dicarboxylate (CID 53389736) is 1-O-benzyl 2-O-methyl (2S)-5-dibutoxyphosphorylpyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 2-O-methyl (2S)-5-dibutoxyphosphorylpyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-benzyl 2-O-methyl (2S)-5-dibutoxyphosphorylpyrrolidine-1,2-dicarboxylate is CCCCOP(=O)(OCCCC)C1CC[C@@H](C(=O)OC)N1C(=O)OCc1ccccc1.
What is the InChIKey of 1-O-benzyl 2-O-methyl (2S)-5-dibutoxyphosphorylpyrrolidine-1,2-dicarboxylate?
The InChIKey is URXLNJQYGWFHPQ-XJDOXCRVSA-N. The full InChI is InChI=1S/C22H34NO7P/c1-4-6-15-29-31(26,30-16-7-5-2)20-14-13-19(21(24)27-3)23(20)22(25)28-17-18-11-9-8-10-12-18/h8-12,19-20H,4-7,13-17H2,1-3H3/t19-,20?/m0/s1.
What are the key properties of 1-O-benzyl 2-O-methyl (2S)-5-dibutoxyphosphorylpyrrolidine-1,2-dicarboxylate?
1-O-benzyl 2-O-methyl (2S)-5-dibutoxyphosphorylpyrrolidine-1,2-dicarboxylate has a molecular weight of 455.49 g/mol, XLogP of 5.11, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 2-O-methyl (2S)-5-dibutoxyphosphorylpyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 53389736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).