4-O-[(2S)-1-methoxy-1-oxopropan-2-yl] 2-O-methyl (2S,4R,5S)-2-benzyl-5-phenylpyrrolidine-2,4-dicarboxylate

C24H27NO6 — CID 101412379

IUPAC4-O-[(2S)-1-methoxy-1-oxopropan-2-yl] 2-O-methyl (2S,4R,5S)-2-benzyl-5-phenylpyrrolidine-2,4-dicarboxylate
SMILESCOC(=O)[C@H](C)OC(=O)[C@@H]1C[C@](Cc2ccccc2)(C(=O)OC)N[C@@H]1c1ccccc1
InChIInChI=1S/C24H27NO6/c1-16(21(26)29-2)31-22(27)19-15-24(23(28)30-3,14-17-10-6-4-7-11-17)25-20(19)18-12-8-5-9-13-18/h4-13,16,19-20,25H,14-15H2,1-3H3/t16-,19+,20+,24+/m0/s1
InChIKeyHQILZJMBPPFUSK-FROCWPDGSA-N
MW425.48 g/mol
LogP2.60
Rot. Bonds7

About 4-O-[(2S)-1-methoxy-1-oxopropan-2-yl] 2-O-methyl (2S,4R,5S)-2-benzyl-5-phenylpyrrolidine-2,4-dicarboxylate

4-O-[(2S)-1-methoxy-1-oxopropan-2-yl] 2-O-methyl (2S,4R,5S)-2-benzyl-5-phenylpyrrolidine-2,4-dicarboxylate (PubChem CID 101412379) has the molecular formula C24H27NO6 and a molecular weight of 425.48 g/mol. Its IUPAC name is 4-O-[(2S)-1-methoxy-1-oxopropan-2-yl] 2-O-methyl (2S,4R,5S)-2-benzyl-5-phenylpyrrolidine-2,4-dicarboxylate.

Molecular Properties

Compound Name4-O-[(2S)-1-methoxy-1-oxopropan-2-yl] 2-O-methyl (2S,4R,5S)-2-benzyl-5-phenylpyrrolidine-2,4-dicarboxylate
PubChem CID101412379
Molecular FormulaC24H27NO6
Molecular Weight425.48 g/mol
Exact Mass425.18
IUPAC Name4-O-[(2S)-1-methoxy-1-oxopropan-2-yl] 2-O-methyl (2S,4R,5S)-2-benzyl-5-phenylpyrrolidine-2,4-dicarboxylate
SMILESCOC(=O)[C@H](C)OC(=O)[C@@H]1C[C@](Cc2ccccc2)(C(=O)OC)N[C@@H]1c1ccccc1
InChIInChI=1S/C24H27NO6/c1-16(21(26)29-2)31-22(27)19-15-24(23(28)30-3,14-17-10-6-4-7-11-17)25-20(19)18-12-8-5-9-13-18/h4-13,16,19-20,25H,14-15H2,1-3H3/t16-,19+,20+,24+/m0/s1
InChIKeyHQILZJMBPPFUSK-FROCWPDGSA-N
XLogP2.60
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.48
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-O-[(2S)-1-methoxy-1-oxopropan-2-yl] 2-O-methyl (2S,4R,5S)-2-benzyl-5-phenylpyrrolidine-2,4-dicarboxylate with MolForge

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Related Compounds

methyl (2R,4R)-2,4-dibenzyl-5-oxopyrrolidine-2-carboxylate
CID 15541932
methyl (2R,4R,5S)-2-methyl-5-phenyl-4-propanoylpyrrolidine-2-carboxylate
CID 137333536
methyl (4R)-2-[(4-bromophenyl)methyl]-4-phenylpyrrolidine-2-carboxylate
CID 71119843
tert-butyl (2S,3S,5R)-5-benzyl-5-diethoxyphosphoryl-2-phenylpyrrolidine-3-carboxylate
CID 139254813
methyl (2S,4S,5R)-4-(hydroxymethyl)-2-methyl-5-phenylpyrrolidine-2-carboxylate
CID 97109270
3-O,4-O-dimethyl 2-O-propan-2-yl (2R,3R,4R,5S)-2-methyl-5-phenylpyrrolidine-2,3,4-tricarboxylate
CID 10642456
2-O-tert-butyl 4-O-methyl (2S,4S,5R)-2-(2-methylpropyl)-5-pyridin-2-ylpyrrolidine-2,4-dicarboxylate
CID 58755232
methyl (3R)-3-acetyloxy-2-[(2-benzylpyrrolidine-2-carbonyl)amino]butanoate
CID 138627975
[(2S)-1-methoxy-1-oxopropan-2-yl] (5S,7R)-3-phenyladamantane-1-carboxylate
CID 27919005
methyl 2-(4-phenylmethoxyphenoxy)propanoate
CID 13093988
dimethyl (2R,3R,4R,5S)-2-ethyl-3-methyl-5-phenylpyrrolidine-2,4-dicarboxylate
CID 135007567
methyl 3-benzyl-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylate
CID 69106450

Frequently Asked Questions

What is the IUPAC name of 4-O-[(2S)-1-methoxy-1-oxopropan-2-yl] 2-O-methyl (2S,4R,5S)-2-benzyl-5-phenylpyrrolidine-2,4-dicarboxylate?
The IUPAC name of 4-O-[(2S)-1-methoxy-1-oxopropan-2-yl] 2-O-methyl (2S,4R,5S)-2-benzyl-5-phenylpyrrolidine-2,4-dicarboxylate (CID 101412379) is 4-O-[(2S)-1-methoxy-1-oxopropan-2-yl] 2-O-methyl (2S,4R,5S)-2-benzyl-5-phenylpyrrolidine-2,4-dicarboxylate.
What is the SMILES notation for 4-O-[(2S)-1-methoxy-1-oxopropan-2-yl] 2-O-methyl (2S,4R,5S)-2-benzyl-5-phenylpyrrolidine-2,4-dicarboxylate?
The canonical SMILES for 4-O-[(2S)-1-methoxy-1-oxopropan-2-yl] 2-O-methyl (2S,4R,5S)-2-benzyl-5-phenylpyrrolidine-2,4-dicarboxylate is COC(=O)[C@H](C)OC(=O)[C@@H]1C[C@](Cc2ccccc2)(C(=O)OC)N[C@@H]1c1ccccc1.
What is the InChIKey of 4-O-[(2S)-1-methoxy-1-oxopropan-2-yl] 2-O-methyl (2S,4R,5S)-2-benzyl-5-phenylpyrrolidine-2,4-dicarboxylate?
The InChIKey is HQILZJMBPPFUSK-FROCWPDGSA-N. The full InChI is InChI=1S/C24H27NO6/c1-16(21(26)29-2)31-22(27)19-15-24(23(28)30-3,14-17-10-6-4-7-11-17)25-20(19)18-12-8-5-9-13-18/h4-13,16,19-20,25H,14-15H2,1-3H3/t16-,19+,20+,24+/m0/s1.
What are the key properties of 4-O-[(2S)-1-methoxy-1-oxopropan-2-yl] 2-O-methyl (2S,4R,5S)-2-benzyl-5-phenylpyrrolidine-2,4-dicarboxylate?
4-O-[(2S)-1-methoxy-1-oxopropan-2-yl] 2-O-methyl (2S,4R,5S)-2-benzyl-5-phenylpyrrolidine-2,4-dicarboxylate has a molecular weight of 425.48 g/mol, XLogP of 2.60, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[(2S)-1-methoxy-1-oxopropan-2-yl] 2-O-methyl (2S,4R,5S)-2-benzyl-5-phenylpyrrolidine-2,4-dicarboxylate is sourced from PubChem (CID 101412379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).