1-O-benzyl 2-O-methyl (2S,4S,5R)-4-acetyloxy-5-(phenylmethoxymethyl)pyrrolidine-1,2-dicarboxylate

C24H27NO7 — CID 14629884

IUPAC1-O-benzyl 2-O-methyl (2S,4S,5R)-4-acetyloxy-5-(phenylmethoxymethyl)pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@H](OC(C)=O)[C@@H](COCc2ccccc2)N1C(=O)OCc1ccccc1
InChIInChI=1S/C24H27NO7/c1-17(26)32-22-13-20(23(27)29-2)25(24(28)31-15-19-11-7-4-8-12-19)21(22)16-30-14-18-9-5-3-6-10-18/h3-12,20-22H,13-16H2,1-2H3/t20-,21+,22-/m0/s1
InChIKeyWDDIPJJZUFHNBR-BDTNDASRSA-N
MW441.48 g/mol
LogP3.09
Rot. Bonds8

About 1-O-benzyl 2-O-methyl (2S,4S,5R)-4-acetyloxy-5-(phenylmethoxymethyl)pyrrolidine-1,2-dicarboxylate

1-O-benzyl 2-O-methyl (2S,4S,5R)-4-acetyloxy-5-(phenylmethoxymethyl)pyrrolidine-1,2-dicarboxylate (PubChem CID 14629884) has the molecular formula C24H27NO7 and a molecular weight of 441.48 g/mol. Its IUPAC name is 1-O-benzyl 2-O-methyl (2S,4S,5R)-4-acetyloxy-5-(phenylmethoxymethyl)pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 2-O-methyl (2S,4S,5R)-4-acetyloxy-5-(phenylmethoxymethyl)pyrrolidine-1,2-dicarboxylate
PubChem CID14629884
Molecular FormulaC24H27NO7
Molecular Weight441.48 g/mol
Exact Mass441.18
IUPAC Name1-O-benzyl 2-O-methyl (2S,4S,5R)-4-acetyloxy-5-(phenylmethoxymethyl)pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@H](OC(C)=O)[C@@H](COCc2ccccc2)N1C(=O)OCc1ccccc1
InChIInChI=1S/C24H27NO7/c1-17(26)32-22-13-20(23(27)29-2)25(24(28)31-15-19-11-7-4-8-12-19)21(22)16-30-14-18-9-5-3-6-10-18/h3-12,20-22H,13-16H2,1-2H3/t20-,21+,22-/m0/s1
InChIKeyWDDIPJJZUFHNBR-BDTNDASRSA-N
XLogP3.09
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.48
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

1-O-tert-butyl 2-O-methyl (2S,4R,5S)-4-acetyloxy-5-[(E)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)but-2-enyl]pyrrolidine-1,2-dicarboxylate
CID 173484291
benzyl (1R,5R,7S)-7-acetyloxy-4-oxo-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 101390486
1-O-benzyl 2-O-methyl (2R,5R)-5-carbamoylpyrrolidine-1,2-dicarboxylate
CID 57408271
benzyl (2S,5R)-3-acetamido-2-(hydroxymethyl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)piperidine-1-carboxylate
CID 138983723
5-O-benzyl 6-O-methyl 2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-[1,3]dioxino[5,4-b]pyrrole-5,6-dicarboxylate
CID 5255538
[(1R,2S)-2-(phenylmethoxymethyl)cyclopent-3-en-1-yl] acetate
CID 134852857
1-O-benzyl 2-O-methyl (2S,5R)-5-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate
CID 15382863
5-O-benzyl 4-O-methyl (1R,4S,6S)-2-oxa-5-azabicyclo[4.1.0]heptane-4,5-dicarboxylate
CID 68577718
1-[(2R,3S)-5-hydroxy-3-phenylmethoxy-2-(phenylmethoxymethyl)pyrrolidin-1-yl]ethanone
CID 11121805
1-O-benzyl 2-O-methyl 5-oxopyrrolidine-1,2-dicarboxylate
CID 11196673
1-O-benzyl 2-O-methyl (2S,5R,6S)-5-(methoxymethoxy)-6-prop-2-enylpiperidine-1,2-dicarboxylate
CID 135009292
benzyl (2R,3R,4S,5S)-5-acetyloxy-3-hydroxy-4-[(2R,3R,4S,5S,6R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-(phenylmethoxymethyl)piperidine-1-carboxylate
CID 102021266

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 2-O-methyl (2S,4S,5R)-4-acetyloxy-5-(phenylmethoxymethyl)pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-benzyl 2-O-methyl (2S,4S,5R)-4-acetyloxy-5-(phenylmethoxymethyl)pyrrolidine-1,2-dicarboxylate (CID 14629884) is 1-O-benzyl 2-O-methyl (2S,4S,5R)-4-acetyloxy-5-(phenylmethoxymethyl)pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 2-O-methyl (2S,4S,5R)-4-acetyloxy-5-(phenylmethoxymethyl)pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-benzyl 2-O-methyl (2S,4S,5R)-4-acetyloxy-5-(phenylmethoxymethyl)pyrrolidine-1,2-dicarboxylate is COC(=O)[C@@H]1C[C@H](OC(C)=O)[C@@H](COCc2ccccc2)N1C(=O)OCc1ccccc1.
What is the InChIKey of 1-O-benzyl 2-O-methyl (2S,4S,5R)-4-acetyloxy-5-(phenylmethoxymethyl)pyrrolidine-1,2-dicarboxylate?
The InChIKey is WDDIPJJZUFHNBR-BDTNDASRSA-N. The full InChI is InChI=1S/C24H27NO7/c1-17(26)32-22-13-20(23(27)29-2)25(24(28)31-15-19-11-7-4-8-12-19)21(22)16-30-14-18-9-5-3-6-10-18/h3-12,20-22H,13-16H2,1-2H3/t20-,21+,22-/m0/s1.
What are the key properties of 1-O-benzyl 2-O-methyl (2S,4S,5R)-4-acetyloxy-5-(phenylmethoxymethyl)pyrrolidine-1,2-dicarboxylate?
1-O-benzyl 2-O-methyl (2S,4S,5R)-4-acetyloxy-5-(phenylmethoxymethyl)pyrrolidine-1,2-dicarboxylate has a molecular weight of 441.48 g/mol, XLogP of 3.09, 8 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,4S,5R)-4-acetyloxy-5-(phenylmethoxymethyl)pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 14629884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).