benzyl N-[(2R)-1-[(2S)-2-formylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N-methylcarbamate

C23H26N2O4 — CID 173249573

IUPACbenzyl N-[(2R)-1-[(2S)-2-formylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N-methylcarbamate
SMILESCN(C(=O)OCc1ccccc1)[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C=O
InChIInChI=1S/C23H26N2O4/c1-24(23(28)29-17-19-11-6-3-7-12-19)21(15-18-9-4-2-5-10-18)22(27)25-14-8-13-20(25)16-26/h2-7,9-12,16,20-21H,8,13-15,17H2,1H3/t20-,21+/m0/s1
InChIKeyAUIREGVHEGXNGP-LEWJYISDSA-N
MW394.47 g/mol
LogP3.06
Rot. Bonds7

About benzyl N-[(2R)-1-[(2S)-2-formylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N-methylcarbamate

benzyl N-[(2R)-1-[(2S)-2-formylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N-methylcarbamate (PubChem CID 173249573) has the molecular formula C23H26N2O4 and a molecular weight of 394.47 g/mol. Its IUPAC name is benzyl N-[(2R)-1-[(2S)-2-formylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N-methylcarbamate.

Molecular Properties

Compound Namebenzyl N-[(2R)-1-[(2S)-2-formylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N-methylcarbamate
PubChem CID173249573
Molecular FormulaC23H26N2O4
Molecular Weight394.47 g/mol
Exact Mass394.19
IUPAC Namebenzyl N-[(2R)-1-[(2S)-2-formylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N-methylcarbamate
SMILESCN(C(=O)OCc1ccccc1)[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C=O
InChIInChI=1S/C23H26N2O4/c1-24(23(28)29-17-19-11-6-3-7-12-19)21(15-18-9-4-2-5-10-18)22(27)25-14-8-13-20(25)16-26/h2-7,9-12,16,20-21H,8,13-15,17H2,1H3/t20-,21+/m0/s1
InChIKeyAUIREGVHEGXNGP-LEWJYISDSA-N
XLogP3.06
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[(2R)-1-[(2S)-2-[(2S)-2-formylpyrrolidin-1-ium-1-carbonyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N-methylcarbamate
CID 173249945
cyclohexylazanium;(2S)-1-[(2S)-2-[deuteriomethyl(phenylmethoxycarbonyl)amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate
CID 139642157
benzyl N-[(2R)-1-[(2S)-2-formylpyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 131632935
benzyl N-[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 88871264
(2S)-1-[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 54428617
lithium;hydride;(2S)-2-[methyl(phenylmethoxycarbonyl)amino]-3-phenylpropanoic acid
CID 174145351
(2S)-2-amino-N-[(2S)-1-[(2R)-2-formylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-phenylpropanamide
CID 90969126
3-(4-fluorophenyl)-2-[methyl(phenylmethoxycarbonyl)amino]propanoic acid
CID 22065911
benzyl (2S)-2-[(2S)-2-formylpyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate;2-methylpropanoic acid
CID 87136201
(2S)-1-(2-benzyl-6-phenylhexanoyl)pyrrolidine-2-carbaldehyde
CID 15712748
benzyl N-(1-cyclobutylpropan-2-yl)-N-methylcarbamate;formic acid
CID 163373377
benzyl N-[[(2R)-1-[(2S)-2-aminopropanoyl]pyrrolidin-2-yl]methyl]-N-methylcarbamate
CID 96554000

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2R)-1-[(2S)-2-formylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N-methylcarbamate?
The IUPAC name of benzyl N-[(2R)-1-[(2S)-2-formylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N-methylcarbamate (CID 173249573) is benzyl N-[(2R)-1-[(2S)-2-formylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N-methylcarbamate.
What is the SMILES notation for benzyl N-[(2R)-1-[(2S)-2-formylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N-methylcarbamate?
The canonical SMILES for benzyl N-[(2R)-1-[(2S)-2-formylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N-methylcarbamate is CN(C(=O)OCc1ccccc1)[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C=O.
What is the InChIKey of benzyl N-[(2R)-1-[(2S)-2-formylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N-methylcarbamate?
The InChIKey is AUIREGVHEGXNGP-LEWJYISDSA-N. The full InChI is InChI=1S/C23H26N2O4/c1-24(23(28)29-17-19-11-6-3-7-12-19)21(15-18-9-4-2-5-10-18)22(27)25-14-8-13-20(25)16-26/h2-7,9-12,16,20-21H,8,13-15,17H2,1H3/t20-,21+/m0/s1.
What are the key properties of benzyl N-[(2R)-1-[(2S)-2-formylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N-methylcarbamate?
benzyl N-[(2R)-1-[(2S)-2-formylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N-methylcarbamate has a molecular weight of 394.47 g/mol, XLogP of 3.06, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2R)-1-[(2S)-2-formylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 173249573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).