1-O-tert-butyl 2-O-methyl (2S,4R,5R)-5-[(1R,2S)-1-acetamido-2-methoxy-2-methylpentyl]-4-formylpyrrolidine-1,2-dicarboxylate

C21H36N2O7 — CID 134945538

IUPAC1-O-tert-butyl 2-O-methyl (2S,4R,5R)-5-[(1R,2S)-1-acetamido-2-methoxy-2-methylpentyl]-4-formylpyrrolidine-1,2-dicarboxylate
SMILESCCC[C@](C)(OC)[C@H](NC(C)=O)[C@H]1[C@H](C=O)C[C@@H](C(=O)OC)N1C(=O)OC(C)(C)C
InChIInChI=1S/C21H36N2O7/c1-9-10-21(6,29-8)17(22-13(2)25)16-14(12-24)11-15(18(26)28-7)23(16)19(27)30-20(3,4)5/h12,14-17H,9-11H2,1-8H3,(H,22,25)/t14-,15-,16+,17+,21-/m0/s1
InChIKeyZPKZWLJALPFDDI-YYYYNJOWSA-N
MW428.53 g/mol
LogP2.06
Rot. Bonds8

About 1-O-tert-butyl 2-O-methyl (2S,4R,5R)-5-[(1R,2S)-1-acetamido-2-methoxy-2-methylpentyl]-4-formylpyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl (2S,4R,5R)-5-[(1R,2S)-1-acetamido-2-methoxy-2-methylpentyl]-4-formylpyrrolidine-1,2-dicarboxylate (PubChem CID 134945538) has the molecular formula C21H36N2O7 and a molecular weight of 428.53 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2S,4R,5R)-5-[(1R,2S)-1-acetamido-2-methoxy-2-methylpentyl]-4-formylpyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2S,4R,5R)-5-[(1R,2S)-1-acetamido-2-methoxy-2-methylpentyl]-4-formylpyrrolidine-1,2-dicarboxylate
PubChem CID134945538
Molecular FormulaC21H36N2O7
Molecular Weight428.53 g/mol
Exact Mass428.25
IUPAC Name1-O-tert-butyl 2-O-methyl (2S,4R,5R)-5-[(1R,2S)-1-acetamido-2-methoxy-2-methylpentyl]-4-formylpyrrolidine-1,2-dicarboxylate
SMILESCCC[C@](C)(OC)[C@H](NC(C)=O)[C@H]1[C@H](C=O)C[C@@H](C(=O)OC)N1C(=O)OC(C)(C)C
InChIInChI=1S/C21H36N2O7/c1-9-10-21(6,29-8)17(22-13(2)25)16-14(12-24)11-15(18(26)28-7)23(16)19(27)30-20(3,4)5/h12,14-17H,9-11H2,1-8H3,(H,22,25)/t14-,15-,16+,17+,21-/m0/s1
InChIKeyZPKZWLJALPFDDI-YYYYNJOWSA-N
XLogP2.06
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-O-tert-butyl 2-O-methyl (2S,4R,5R)-5-[(1R,2S)-1-acetamido-2-methoxy-2-methylpentyl]-4-formylpyrrolidine-1,2-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Methyl (S)-2-((S)-2-((tert-butoxycarbonyl)amino)-3-cyclohexylpropanamido)-3-((S)-2-oxopyrrolidin-3-yl)propanoate
CID 11844234
methyl (2S,4R,5R)-5-[(1R,2S)-1-acetamido-2-methoxy-2-methylpentyl]-4-ethylsulfanylcarbonylpyrrolidine-2-carboxylate
CID 134945537
1-O-tert-butyl 2-O-methyl (2S,4R,5R)-5-[(1R,2S)-1-acetamido-2-methoxy-2-methylpentyl]-4-ethylsulfanylcarbonylpyrrolidine-1,2-dicarboxylate
CID 134945539
ditert-butyl (2R,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-prop-2-ynoylpyrrolidine-1,2-dicarboxylate
CID 11178454
ditert-butyl (2R,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-formylpyrrolidine-1,2-dicarboxylate
CID 11224075
ditert-butyl (2R,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-(2-bromoacetyl)pyrrolidine-1,2-dicarboxylate
CID 11226152
ditert-butyl (2R,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate
CID 11304934
1-O,2-O-ditert-butyl 4-O-methyl (4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]pyrrolidine-1,2,4-tricarboxylate
CID 56974515
tert-butyl (2S)-1-[(2R)-6-amino-2-(5-heptyl-2-oxooxolan-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]pyrrolidine-2-carboxylate
CID 56989088
tert-butyl (4R,5R)-5-[(1S)-1-acetamido-3-ethylpentyl]-4-propanoylpyrrolidine-2-carboxylate
CID 57092361
tert-butyl (2R,4R,5R)-5-[(1S)-1-acetamido-3-ethylpentyl]-4-(methoxymethyl)pyrrolidine-2-carboxylate
CID 57099085
tert-butyl (2S)-1-[(2R)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-oxo-5-pentyloxolan-3-yl)hexanoyl]pyrrolidine-2-carboxylate
CID 57130139

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,4R,5R)-5-[(1R,2S)-1-acetamido-2-methoxy-2-methylpentyl]-4-formylpyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,4R,5R)-5-[(1R,2S)-1-acetamido-2-methoxy-2-methylpentyl]-4-formylpyrrolidine-1,2-dicarboxylate (CID 134945538) is 1-O-tert-butyl 2-O-methyl (2S,4R,5R)-5-[(1R,2S)-1-acetamido-2-methoxy-2-methylpentyl]-4-formylpyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2S,4R,5R)-5-[(1R,2S)-1-acetamido-2-methoxy-2-methylpentyl]-4-formylpyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2S,4R,5R)-5-[(1R,2S)-1-acetamido-2-methoxy-2-methylpentyl]-4-formylpyrrolidine-1,2-dicarboxylate is CCC[C@](C)(OC)[C@H](NC(C)=O)[C@H]1[C@H](C=O)C[C@@H](C(=O)OC)N1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2S,4R,5R)-5-[(1R,2S)-1-acetamido-2-methoxy-2-methylpentyl]-4-formylpyrrolidine-1,2-dicarboxylate?
The InChIKey is ZPKZWLJALPFDDI-YYYYNJOWSA-N. The full InChI is InChI=1S/C21H36N2O7/c1-9-10-21(6,29-8)17(22-13(2)25)16-14(12-24)11-15(18(26)28-7)23(16)19(27)30-20(3,4)5/h12,14-17H,9-11H2,1-8H3,(H,22,25)/t14-,15-,16+,17+,21-/m0/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2S,4R,5R)-5-[(1R,2S)-1-acetamido-2-methoxy-2-methylpentyl]-4-formylpyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (2S,4R,5R)-5-[(1R,2S)-1-acetamido-2-methoxy-2-methylpentyl]-4-formylpyrrolidine-1,2-dicarboxylate has a molecular weight of 428.53 g/mol, XLogP of 2.06, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl (2S,4R,5R)-5-[(1R,2S)-1-acetamido-2-methoxy-2-methylpentyl]-4-formylpyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 134945538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).