2-(1,3-benzodioxol-5-ylmethylamino)-1-pyrrolidin-1-ylethanone

C14H18N2O3 — CID 11277009

IUPAC2-(1,3-benzodioxol-5-ylmethylamino)-1-pyrrolidin-1-ylethanone
SMILESO=C(CNCc1ccc2c(c1)OCO2)N1CCCC1
InChIInChI=1S/C14H18N2O3/c17-14(16-5-1-2-6-16)9-15-8-11-3-4-12-13(7-11)19-10-18-12/h3-4,7,15H,1-2,5-6,8-10H2
InChIKeyRKWAHAAMEIHGNO-UHFFFAOYSA-N
MW262.31 g/mol
LogP1.13
Rot. Bonds4

About 2-(1,3-benzodioxol-5-ylmethylamino)-1-pyrrolidin-1-ylethanone

2-(1,3-benzodioxol-5-ylmethylamino)-1-pyrrolidin-1-ylethanone (PubChem CID 11277009) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylmethylamino)-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylmethylamino)-1-pyrrolidin-1-ylethanone
PubChem CID11277009
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Name2-(1,3-benzodioxol-5-ylmethylamino)-1-pyrrolidin-1-ylethanone
SMILESO=C(CNCc1ccc2c(c1)OCO2)N1CCCC1
InChIInChI=1S/C14H18N2O3/c17-14(16-5-1-2-6-16)9-15-8-11-3-4-12-13(7-11)19-10-18-12/h3-4,7,15H,1-2,5-6,8-10H2
InChIKeyRKWAHAAMEIHGNO-UHFFFAOYSA-N
XLogP1.13
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylmethylamino)-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-(1,3-benzodioxol-5-ylmethylamino)-1-pyrrolidin-1-ylethanone (CID 11277009) is 2-(1,3-benzodioxol-5-ylmethylamino)-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylmethylamino)-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylmethylamino)-1-pyrrolidin-1-ylethanone is O=C(CNCc1ccc2c(c1)OCO2)N1CCCC1.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylmethylamino)-1-pyrrolidin-1-ylethanone?
The InChIKey is RKWAHAAMEIHGNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3/c17-14(16-5-1-2-6-16)9-15-8-11-3-4-12-13(7-11)19-10-18-12/h3-4,7,15H,1-2,5-6,8-10H2.
What are the key properties of 2-(1,3-benzodioxol-5-ylmethylamino)-1-pyrrolidin-1-ylethanone?
2-(1,3-benzodioxol-5-ylmethylamino)-1-pyrrolidin-1-ylethanone has a molecular weight of 262.31 g/mol, XLogP of 1.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-ylmethylamino)-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 11277009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).