N-(1,3-benzodioxol-5-ylmethyl)-5-oxopyrrolidine-2-carboxamide

C13H14N2O4 — CID 4244779

IUPACN-(1,3-benzodioxol-5-ylmethyl)-5-oxopyrrolidine-2-carboxamide
SMILESO=C1CCC(C(=O)NCc2ccc3c(c2)OCO3)N1
InChIInChI=1S/C13H14N2O4/c16-12-4-2-9(15-12)13(17)14-6-8-1-3-10-11(5-8)19-7-18-10/h1,3,5,9H,2,4,6-7H2,(H,14,17)(H,15,16)
InChIKeyYRCSWHRQGIPMTR-UHFFFAOYSA-N
MW262.26 g/mol
LogP0.31
Rot. Bonds3

About N-(1,3-benzodioxol-5-ylmethyl)-5-oxopyrrolidine-2-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-5-oxopyrrolidine-2-carboxamide (PubChem CID 4244779) has the molecular formula C13H14N2O4 and a molecular weight of 262.26 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-5-oxopyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-5-oxopyrrolidine-2-carboxamide
PubChem CID4244779
Molecular FormulaC13H14N2O4
Molecular Weight262.26 g/mol
Exact Mass262.10
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-5-oxopyrrolidine-2-carboxamide
SMILESO=C1CCC(C(=O)NCc2ccc3c(c2)OCO3)N1
InChIInChI=1S/C13H14N2O4/c16-12-4-2-9(15-12)13(17)14-6-8-1-3-10-11(5-8)19-7-18-10/h1,3,5,9H,2,4,6-7H2,(H,14,17)(H,15,16)
InChIKeyYRCSWHRQGIPMTR-UHFFFAOYSA-N
XLogP0.31
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-5-oxopyrrolidine-2-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-5-oxopyrrolidine-2-carboxamide (CID 4244779) is N-(1,3-benzodioxol-5-ylmethyl)-5-oxopyrrolidine-2-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-5-oxopyrrolidine-2-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-5-oxopyrrolidine-2-carboxamide is O=C1CCC(C(=O)NCc2ccc3c(c2)OCO3)N1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-5-oxopyrrolidine-2-carboxamide?
The InChIKey is YRCSWHRQGIPMTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4/c16-12-4-2-9(15-12)13(17)14-6-8-1-3-10-11(5-8)19-7-18-10/h1,3,5,9H,2,4,6-7H2,(H,14,17)(H,15,16).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-5-oxopyrrolidine-2-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-5-oxopyrrolidine-2-carboxamide has a molecular weight of 262.26 g/mol, XLogP of 0.31, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-5-oxopyrrolidine-2-carboxamide is sourced from PubChem (CID 4244779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).