benzyl (2S,3R)-3-ethyl-5-oxopyrrolidine-2-carboxylate

C14H17NO3 — CID 70113338

IUPACbenzyl (2S,3R)-3-ethyl-5-oxopyrrolidine-2-carboxylate
SMILESCC[C@@H]1CC(=O)N[C@@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C14H17NO3/c1-2-11-8-12(16)15-13(11)14(17)18-9-10-6-4-3-5-7-10/h3-7,11,13H,2,8-9H2,1H3,(H,15,16)/t11-,13+/m1/s1
InChIKeyJOAGEZUMKWKNBT-YPMHNXCESA-N
MW247.29 g/mol
LogP1.64
Rot. Bonds4

About benzyl (2S,3R)-3-ethyl-5-oxopyrrolidine-2-carboxylate

benzyl (2S,3R)-3-ethyl-5-oxopyrrolidine-2-carboxylate (PubChem CID 70113338) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is benzyl (2S,3R)-3-ethyl-5-oxopyrrolidine-2-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,3R)-3-ethyl-5-oxopyrrolidine-2-carboxylate
PubChem CID70113338
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Namebenzyl (2S,3R)-3-ethyl-5-oxopyrrolidine-2-carboxylate
SMILESCC[C@@H]1CC(=O)N[C@@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C14H17NO3/c1-2-11-8-12(16)15-13(11)14(17)18-9-10-6-4-3-5-7-10/h3-7,11,13H,2,8-9H2,1H3,(H,15,16)/t11-,13+/m1/s1
InChIKeyJOAGEZUMKWKNBT-YPMHNXCESA-N
XLogP1.64
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 158740080
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CID 139751058
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benzyl 2,5-dioxocyclopentane-1-carboxylate
CID 59459130
dibenzyl bicyclo[2.2.2]octane-2,3-dicarboxylate
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CID 176974186
benzyl (4R)-1-methyl-2-oxoimidazolidine-4-carboxylate
CID 50999035
benzyl (2S)-2-methylpiperidine-4-carboxylate
CID 58583746
dibenzyl cyclopentane-1,3-dicarboxylate
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benzyl (1S)-2-oxocyclobutane-1-carboxylate
CID 66868456
benzyl (1S,2S,6R)-2-ethyl-4-oxo-3,10-diazabicyclo[4.3.1]decane-10-carboxylate
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1-O-benzyl 2-O-methyl 3-ethenyl-5-ethylcyclopentane-1,2-dicarboxylate
CID 90059435

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,3R)-3-ethyl-5-oxopyrrolidine-2-carboxylate?
The IUPAC name of benzyl (2S,3R)-3-ethyl-5-oxopyrrolidine-2-carboxylate (CID 70113338) is benzyl (2S,3R)-3-ethyl-5-oxopyrrolidine-2-carboxylate.
What is the SMILES notation for benzyl (2S,3R)-3-ethyl-5-oxopyrrolidine-2-carboxylate?
The canonical SMILES for benzyl (2S,3R)-3-ethyl-5-oxopyrrolidine-2-carboxylate is CC[C@@H]1CC(=O)N[C@@H]1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S,3R)-3-ethyl-5-oxopyrrolidine-2-carboxylate?
The InChIKey is JOAGEZUMKWKNBT-YPMHNXCESA-N. The full InChI is InChI=1S/C14H17NO3/c1-2-11-8-12(16)15-13(11)14(17)18-9-10-6-4-3-5-7-10/h3-7,11,13H,2,8-9H2,1H3,(H,15,16)/t11-,13+/m1/s1.
What are the key properties of benzyl (2S,3R)-3-ethyl-5-oxopyrrolidine-2-carboxylate?
benzyl (2S,3R)-3-ethyl-5-oxopyrrolidine-2-carboxylate has a molecular weight of 247.29 g/mol, XLogP of 1.64, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,3R)-3-ethyl-5-oxopyrrolidine-2-carboxylate is sourced from PubChem (CID 70113338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).