benzyl 1-ethyl-4-oxopyrrolidine-2-carboxylate

C14H17NO3 — CID 58705630

IUPACbenzyl 1-ethyl-4-oxopyrrolidine-2-carboxylate
SMILESCCN1CC(=O)CC1C(=O)OCc1ccccc1
InChIInChI=1S/C14H17NO3/c1-2-15-9-12(16)8-13(15)14(17)18-10-11-6-4-3-5-7-11/h3-7,13H,2,8-10H2,1H3
InChIKeyZRTIEIQJGAYBAD-UHFFFAOYSA-N
MW247.29 g/mol
LogP1.39
Rot. Bonds4

About benzyl 1-ethyl-4-oxopyrrolidine-2-carboxylate

benzyl 1-ethyl-4-oxopyrrolidine-2-carboxylate (PubChem CID 58705630) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is benzyl 1-ethyl-4-oxopyrrolidine-2-carboxylate.

Molecular Properties

Compound Namebenzyl 1-ethyl-4-oxopyrrolidine-2-carboxylate
PubChem CID58705630
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Namebenzyl 1-ethyl-4-oxopyrrolidine-2-carboxylate
SMILESCCN1CC(=O)CC1C(=O)OCc1ccccc1
InChIInChI=1S/C14H17NO3/c1-2-15-9-12(16)8-13(15)14(17)18-10-11-6-4-3-5-7-11/h3-7,13H,2,8-10H2,1H3
InChIKeyZRTIEIQJGAYBAD-UHFFFAOYSA-N
XLogP1.39
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl 1-ethyl-4-oxopyrrolidine-2-carboxylate?
The IUPAC name of benzyl 1-ethyl-4-oxopyrrolidine-2-carboxylate (CID 58705630) is benzyl 1-ethyl-4-oxopyrrolidine-2-carboxylate.
What is the SMILES notation for benzyl 1-ethyl-4-oxopyrrolidine-2-carboxylate?
The canonical SMILES for benzyl 1-ethyl-4-oxopyrrolidine-2-carboxylate is CCN1CC(=O)CC1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 1-ethyl-4-oxopyrrolidine-2-carboxylate?
The InChIKey is ZRTIEIQJGAYBAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c1-2-15-9-12(16)8-13(15)14(17)18-10-11-6-4-3-5-7-11/h3-7,13H,2,8-10H2,1H3.
What are the key properties of benzyl 1-ethyl-4-oxopyrrolidine-2-carboxylate?
benzyl 1-ethyl-4-oxopyrrolidine-2-carboxylate has a molecular weight of 247.29 g/mol, XLogP of 1.39, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1-ethyl-4-oxopyrrolidine-2-carboxylate is sourced from PubChem (CID 58705630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).