benzyl (3S)-1-amino-2-oxopyrrolidine-3-carboxylate

C12H14N2O3 — CID 71431336

IUPACbenzyl (3S)-1-amino-2-oxopyrrolidine-3-carboxylate
SMILESNN1CC[C@H](C(=O)OCc2ccccc2)C1=O
InChIInChI=1S/C12H14N2O3/c13-14-7-6-10(11(14)15)12(16)17-8-9-4-2-1-3-5-9/h1-5,10H,6-8,13H2/t10-/m0/s1
InChIKeyPTLYWTSMWSZDAK-JTQLQIEISA-N
MW234.25 g/mol
LogP0.45
Rot. Bonds3

About benzyl (3S)-1-amino-2-oxopyrrolidine-3-carboxylate

benzyl (3S)-1-amino-2-oxopyrrolidine-3-carboxylate (PubChem CID 71431336) has the molecular formula C12H14N2O3 and a molecular weight of 234.25 g/mol. Its IUPAC name is benzyl (3S)-1-amino-2-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Namebenzyl (3S)-1-amino-2-oxopyrrolidine-3-carboxylate
PubChem CID71431336
Molecular FormulaC12H14N2O3
Molecular Weight234.25 g/mol
Exact Mass234.10
IUPAC Namebenzyl (3S)-1-amino-2-oxopyrrolidine-3-carboxylate
SMILESNN1CC[C@H](C(=O)OCc2ccccc2)C1=O
InChIInChI=1S/C12H14N2O3/c13-14-7-6-10(11(14)15)12(16)17-8-9-4-2-1-3-5-9/h1-5,10H,6-8,13H2/t10-/m0/s1
InChIKeyPTLYWTSMWSZDAK-JTQLQIEISA-N
XLogP0.45
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}

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Related Compounds

1-O-benzyl 3-O-ethyl 2-oxopyrrolidine-1,3-dicarboxylate
CID 70453490
benzyl (1S)-2-oxocyclobutane-1-carboxylate
CID 66868456
benzyl (1S)-2-oxocyclohexane-1-carboxylate
CID 69403132
(3S)-2-oxo-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 172842635
benzyl 2-oxooxetane-3-carboxylate
CID 102128365
dibenzyl bicyclo[2.2.2]octane-2,3-dicarboxylate
CID 90715861
benzyl 2,5-dioxocyclopentane-1-carboxylate
CID 59459130
1-O-benzyl 3-O-methyl 2-oxopiperidine-1,3-dicarboxylate
CID 54081936
benzyl N-[(3S)-1-amino-2-oxoazetidin-3-yl]carbamate
CID 13132707
dibenzyl cyclopentane-1,3-dicarboxylate
CID 90178451
cis-(1R,2S)-2-phenylmethoxycarbonylcyclobutane-1-carboxylate
CID 71378393
dibenzyl (3S,4S)-1-cyclopentylpyrrolidine-3,4-dicarboxylate
CID 164643868

Frequently Asked Questions

What is the IUPAC name of benzyl (3S)-1-amino-2-oxopyrrolidine-3-carboxylate?
The IUPAC name of benzyl (3S)-1-amino-2-oxopyrrolidine-3-carboxylate (CID 71431336) is benzyl (3S)-1-amino-2-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for benzyl (3S)-1-amino-2-oxopyrrolidine-3-carboxylate?
The canonical SMILES for benzyl (3S)-1-amino-2-oxopyrrolidine-3-carboxylate is NN1CC[C@H](C(=O)OCc2ccccc2)C1=O.
What is the InChIKey of benzyl (3S)-1-amino-2-oxopyrrolidine-3-carboxylate?
The InChIKey is PTLYWTSMWSZDAK-JTQLQIEISA-N. The full InChI is InChI=1S/C12H14N2O3/c13-14-7-6-10(11(14)15)12(16)17-8-9-4-2-1-3-5-9/h1-5,10H,6-8,13H2/t10-/m0/s1.
What are the key properties of benzyl (3S)-1-amino-2-oxopyrrolidine-3-carboxylate?
benzyl (3S)-1-amino-2-oxopyrrolidine-3-carboxylate has a molecular weight of 234.25 g/mol, XLogP of 0.45, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S)-1-amino-2-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 71431336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).