2-(2-oxopyrrolidin-1-yl)ethyl 7-oxabicyclo[2.2.1]heptane-2-carboxylate

C13H19NO4 — CID 58935228

IUPAC2-(2-oxopyrrolidin-1-yl)ethyl 7-oxabicyclo[2.2.1]heptane-2-carboxylate
SMILESO=C(OCCN1CCCC1=O)C1CC2CCC1O2
InChIInChI=1S/C13H19NO4/c15-12-2-1-5-14(12)6-7-17-13(16)10-8-9-3-4-11(10)18-9/h9-11H,1-8H2
InChIKeyNZQLCVXNZQVGBJ-UHFFFAOYSA-N
MW253.30 g/mol
LogP0.72
Rot. Bonds4

About 2-(2-oxopyrrolidin-1-yl)ethyl 7-oxabicyclo[2.2.1]heptane-2-carboxylate

2-(2-oxopyrrolidin-1-yl)ethyl 7-oxabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 58935228) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is 2-(2-oxopyrrolidin-1-yl)ethyl 7-oxabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Name2-(2-oxopyrrolidin-1-yl)ethyl 7-oxabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID58935228
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Name2-(2-oxopyrrolidin-1-yl)ethyl 7-oxabicyclo[2.2.1]heptane-2-carboxylate
SMILESO=C(OCCN1CCCC1=O)C1CC2CCC1O2
InChIInChI=1S/C13H19NO4/c15-12-2-1-5-14(12)6-7-17-13(16)10-8-9-3-4-11(10)18-9/h9-11H,1-8H2
InChIKeyNZQLCVXNZQVGBJ-UHFFFAOYSA-N
XLogP0.72
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-oxopyrrolidin-1-yl)ethyl carbamate
CID 118350046
trans-2-(2-oxopyrrolidin-1-yl)ethyl (1R,2R)-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate
CID 95908350
2-(oxiran-2-yl)ethyl 2-(2-oxopyrrolidin-1-yl)ethyl carbonate
CID 88849448
1-[4-[3-(2-oxopyrrolidin-1-yl)propoxy]butyl]pyrrolidin-2-one
CID 67634239
2-(2-oxopyrrolidin-1-yl)ethyl 2-chloro-2-methylbutanoate
CID 175623661
(2S)-5-oxo-N-[2-(2-oxopyrrolidin-1-yl)ethoxy]pyrrolidine-2-carboxamide
CID 154866002
1-[2-[2-(3-aminopropoxy)ethoxy]ethyl]pyrrolidin-2-one
CID 71094030
3-(2-oxopyrrolidin-1-yl)propyl acetate
CID 71390643
1,1-difluoro-2-oxo-2-[2-(2-oxopyrrolidin-1-yl)ethoxy]ethanesulfonate
CID 58520241
(Z)-5-oxo-5-[2-(2-oxopyrrolidin-1-yl)ethoxy]pent-3-enoic acid
CID 145314565
2-(2-oxopyrrolidin-1-yl)ethyl N-phenylcarbamate
CID 117060433
methane;2-(2-oxopyrrolidin-1-yl)ethyl 2-oxo-2-(4-pyrrolidin-3-ylpiperidin-1-yl)acetate
CID 143410712

Frequently Asked Questions

What is the IUPAC name of 2-(2-oxopyrrolidin-1-yl)ethyl 7-oxabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of 2-(2-oxopyrrolidin-1-yl)ethyl 7-oxabicyclo[2.2.1]heptane-2-carboxylate (CID 58935228) is 2-(2-oxopyrrolidin-1-yl)ethyl 7-oxabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for 2-(2-oxopyrrolidin-1-yl)ethyl 7-oxabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for 2-(2-oxopyrrolidin-1-yl)ethyl 7-oxabicyclo[2.2.1]heptane-2-carboxylate is O=C(OCCN1CCCC1=O)C1CC2CCC1O2.
What is the InChIKey of 2-(2-oxopyrrolidin-1-yl)ethyl 7-oxabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is NZQLCVXNZQVGBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4/c15-12-2-1-5-14(12)6-7-17-13(16)10-8-9-3-4-11(10)18-9/h9-11H,1-8H2.
What are the key properties of 2-(2-oxopyrrolidin-1-yl)ethyl 7-oxabicyclo[2.2.1]heptane-2-carboxylate?
2-(2-oxopyrrolidin-1-yl)ethyl 7-oxabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 253.30 g/mol, XLogP of 0.72, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-oxopyrrolidin-1-yl)ethyl 7-oxabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 58935228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).