ethyl 1-benzyl-2-[(2-oxopyrrolidin-1-yl)methyl]aziridine-2-carboxylate

C17H22N2O3 — CID 135035749

IUPACethyl 1-benzyl-2-[(2-oxopyrrolidin-1-yl)methyl]aziridine-2-carboxylate
SMILESCCOC(=O)C1(CN2CCCC2=O)CN1Cc1ccccc1
InChIInChI=1S/C17H22N2O3/c1-2-22-16(21)17(12-18-10-6-9-15(18)20)13-19(17)11-14-7-4-3-5-8-14/h3-5,7-8H,2,6,9-13H2,1H3
InChIKeyZUONXKOOGLBULC-UHFFFAOYSA-N
MW302.37 g/mol
LogP1.43
Rot. Bonds6

About ethyl 1-benzyl-2-[(2-oxopyrrolidin-1-yl)methyl]aziridine-2-carboxylate

ethyl 1-benzyl-2-[(2-oxopyrrolidin-1-yl)methyl]aziridine-2-carboxylate (PubChem CID 135035749) has the molecular formula C17H22N2O3 and a molecular weight of 302.37 g/mol. Its IUPAC name is ethyl 1-benzyl-2-[(2-oxopyrrolidin-1-yl)methyl]aziridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-benzyl-2-[(2-oxopyrrolidin-1-yl)methyl]aziridine-2-carboxylate
PubChem CID135035749
Molecular FormulaC17H22N2O3
Molecular Weight302.37 g/mol
Exact Mass302.16
IUPAC Nameethyl 1-benzyl-2-[(2-oxopyrrolidin-1-yl)methyl]aziridine-2-carboxylate
SMILESCCOC(=O)C1(CN2CCCC2=O)CN1Cc1ccccc1
InChIInChI=1S/C17H22N2O3/c1-2-22-16(21)17(12-18-10-6-9-15(18)20)13-19(17)11-14-7-4-3-5-8-14/h3-5,7-8H,2,6,9-13H2,1H3
InChIKeyZUONXKOOGLBULC-UHFFFAOYSA-N
XLogP1.43
TPSA49.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

Ethyl 1-benzyl-3-methylaziridine-2-carboxylate
CID 44405739
3-Morpholin-4-yl-1-(1-phenylethyl)pyrrolidine-2,5-dione
CID 2985050
3-Morpholin-4-yl-1-benzylazolidine-2,5-dione
CID 2947986
Methyl 2-[[2-[1-[(2,3-difluorophenyl)methyl]-5-oxopyrrolidin-2-yl]acetyl]-methylamino]acetate
CID 175838000
methyl 2-[[2-[(2R)-1-[(2,3-difluorophenyl)methyl]-5-oxopyrrolidin-2-yl]acetyl]-methylamino]acetate
CID 175838050
methyl 2-[[2-[(2S)-1-[(2,3-difluorophenyl)methyl]-5-oxopyrrolidin-2-yl]acetyl]-methylamino]acetate
CID 175838151
1-(4-Methylbenzyl)-3-(morpholin-4-yl)pyrrolidine-2,5-dione
CID 6458645
Ethyl 2-(7-benzyl-9a-methyl-1,3-dioxo-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]diazepin-2-yl)acetate
CID 132937261
CID 134858192
CID 134858192
Ethyl 2-[benzyl-[[4-(trifluoromethyl)phenyl]methyl]carbamoyl]-1-butylaziridine-2-carboxylate
CID 10434481
Ethyl 2-[bis[[4-(trifluoromethyl)phenyl]methyl]carbamoyl]-1-butylaziridine-2-carboxylate
CID 11756769
Ethyl 2-[(4-fluorophenyl)methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]acetate
CID 49523408

Frequently Asked Questions

What is the IUPAC name of ethyl 1-benzyl-2-[(2-oxopyrrolidin-1-yl)methyl]aziridine-2-carboxylate?
The IUPAC name of ethyl 1-benzyl-2-[(2-oxopyrrolidin-1-yl)methyl]aziridine-2-carboxylate (CID 135035749) is ethyl 1-benzyl-2-[(2-oxopyrrolidin-1-yl)methyl]aziridine-2-carboxylate.
What is the SMILES notation for ethyl 1-benzyl-2-[(2-oxopyrrolidin-1-yl)methyl]aziridine-2-carboxylate?
The canonical SMILES for ethyl 1-benzyl-2-[(2-oxopyrrolidin-1-yl)methyl]aziridine-2-carboxylate is CCOC(=O)C1(CN2CCCC2=O)CN1Cc1ccccc1.
What is the InChIKey of ethyl 1-benzyl-2-[(2-oxopyrrolidin-1-yl)methyl]aziridine-2-carboxylate?
The InChIKey is ZUONXKOOGLBULC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O3/c1-2-22-16(21)17(12-18-10-6-9-15(18)20)13-19(17)11-14-7-4-3-5-8-14/h3-5,7-8H,2,6,9-13H2,1H3.
What are the key properties of ethyl 1-benzyl-2-[(2-oxopyrrolidin-1-yl)methyl]aziridine-2-carboxylate?
ethyl 1-benzyl-2-[(2-oxopyrrolidin-1-yl)methyl]aziridine-2-carboxylate has a molecular weight of 302.37 g/mol, XLogP of 1.43, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-benzyl-2-[(2-oxopyrrolidin-1-yl)methyl]aziridine-2-carboxylate is sourced from PubChem (CID 135035749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).