benzyl 2-(2-ethoxy-2-oxoethyl)-3-oxopyrrolidine-1-carboxylate

C16H19NO5 — CID 11001233

IUPACbenzyl 2-(2-ethoxy-2-oxoethyl)-3-oxopyrrolidine-1-carboxylate
SMILESCCOC(=O)CC1C(=O)CCN1C(=O)OCc1ccccc1
InChIInChI=1S/C16H19NO5/c1-2-21-15(19)10-13-14(18)8-9-17(13)16(20)22-11-12-6-4-3-5-7-12/h3-7,13H,2,8-11H2,1H3
InChIKeyPAKJWXUTGCGCIH-UHFFFAOYSA-N
MW305.33 g/mol
LogP1.92
Rot. Bonds5

About benzyl 2-(2-ethoxy-2-oxoethyl)-3-oxopyrrolidine-1-carboxylate

benzyl 2-(2-ethoxy-2-oxoethyl)-3-oxopyrrolidine-1-carboxylate (PubChem CID 11001233) has the molecular formula C16H19NO5 and a molecular weight of 305.33 g/mol. Its IUPAC name is benzyl 2-(2-ethoxy-2-oxoethyl)-3-oxopyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 2-(2-ethoxy-2-oxoethyl)-3-oxopyrrolidine-1-carboxylate
PubChem CID11001233
Molecular FormulaC16H19NO5
Molecular Weight305.33 g/mol
Exact Mass305.13
IUPAC Namebenzyl 2-(2-ethoxy-2-oxoethyl)-3-oxopyrrolidine-1-carboxylate
SMILESCCOC(=O)CC1C(=O)CCN1C(=O)OCc1ccccc1
InChIInChI=1S/C16H19NO5/c1-2-21-15(19)10-13-14(18)8-9-17(13)16(20)22-11-12-6-4-3-5-7-12/h3-7,13H,2,8-11H2,1H3
InChIKeyPAKJWXUTGCGCIH-UHFFFAOYSA-N
XLogP1.92
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl N-[(1S)-1-[(1-acetyl-4-oxopyrrolidin-3-yl)carbamoyl]-3-methylbutyl]carbamate
CID 10524384
2-Benzyl 1-tert-butyl (2S)-5-oxopyrrolidine-1,2-dicarboxylate
CID 8027482
1-N-Cbz-3-pyrrolidinone
CID 561203
(S)-1-Benzyl 2-methyl pyrrolidine-1,2-dicarboxylate
CID 688168
(S)-(+)-3-(Benzyloxycarbonyl)-5-oxo-4-oxazolidineacetic acid
CID 688325
N-Carbobenzyloxy-4-keto-L-proline
CID 11076282
(3R,6aS)-3-Allyl-2-oxo-hexahydro-furo[3,2-b]pyrrole-4-carboxylic acid benzyl ester
CID 9972080
(1S,2S)-benzyl 2-((S)-2-formylpyrrolidine-1-carbonyl)cyclohexanecarboxylate
CID 10246840
(3S,6aS)-3-Allyl-2-oxo-hexahydro-furo[3,2-b]pyrrole-4-carboxylic acid benzyl ester
CID 44351104
benzyl (2R,3S)-2-[(2R)-1-ethoxy-1-oxopent-4-en-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]pyrrolidine-1-carboxylate
CID 44523470
{3-[(Benzyloxy)carbonyl]-5-oxo-1,3-oxazolidin-4-yl}acetic acid
CID 3238288
3-Oxo-8-aza-bicyclo[3.2.1]octane-8-carboxylic acid benzyl ester
CID 14682535

Frequently Asked Questions

What is the IUPAC name of benzyl 2-(2-ethoxy-2-oxoethyl)-3-oxopyrrolidine-1-carboxylate?
The IUPAC name of benzyl 2-(2-ethoxy-2-oxoethyl)-3-oxopyrrolidine-1-carboxylate (CID 11001233) is benzyl 2-(2-ethoxy-2-oxoethyl)-3-oxopyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl 2-(2-ethoxy-2-oxoethyl)-3-oxopyrrolidine-1-carboxylate?
The canonical SMILES for benzyl 2-(2-ethoxy-2-oxoethyl)-3-oxopyrrolidine-1-carboxylate is CCOC(=O)CC1C(=O)CCN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-(2-ethoxy-2-oxoethyl)-3-oxopyrrolidine-1-carboxylate?
The InChIKey is PAKJWXUTGCGCIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO5/c1-2-21-15(19)10-13-14(18)8-9-17(13)16(20)22-11-12-6-4-3-5-7-12/h3-7,13H,2,8-11H2,1H3.
What are the key properties of benzyl 2-(2-ethoxy-2-oxoethyl)-3-oxopyrrolidine-1-carboxylate?
benzyl 2-(2-ethoxy-2-oxoethyl)-3-oxopyrrolidine-1-carboxylate has a molecular weight of 305.33 g/mol, XLogP of 1.92, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(2-ethoxy-2-oxoethyl)-3-oxopyrrolidine-1-carboxylate is sourced from PubChem (CID 11001233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).