(3R)-N-methyl-N-[[(3S)-pyrrolidin-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C15H20N2O3 — CID 97164554

IUPAC(3R)-N-methyl-N-[[(3S)-pyrrolidin-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCN(C[C@H]1CCNC1)C(=O)[C@H]1COc2ccccc2O1
InChIInChI=1S/C15H20N2O3/c1-17(9-11-6-7-16-8-11)15(18)14-10-19-12-4-2-3-5-13(12)20-14/h2-5,11,14,16H,6-10H2,1H3/t11-,14+/m0/s1
InChIKeyWVEYGCUYRNMHMC-SMDDNHRTSA-N
MW276.34 g/mol
LogP0.89
Rot. Bonds3

About (3R)-N-methyl-N-[[(3S)-pyrrolidin-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

(3R)-N-methyl-N-[[(3S)-pyrrolidin-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 97164554) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is (3R)-N-methyl-N-[[(3S)-pyrrolidin-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-methyl-N-[[(3S)-pyrrolidin-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID97164554
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Name(3R)-N-methyl-N-[[(3S)-pyrrolidin-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCN(C[C@H]1CCNC1)C(=O)[C@H]1COc2ccccc2O1
InChIInChI=1S/C15H20N2O3/c1-17(9-11-6-7-16-8-11)15(18)14-10-19-12-4-2-3-5-13(12)20-14/h2-5,11,14,16H,6-10H2,1H3/t11-,14+/m0/s1
InChIKeyWVEYGCUYRNMHMC-SMDDNHRTSA-N
XLogP0.89
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R)-N-methyl-N-[[(3S)-pyrrolidin-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of (3R)-N-methyl-N-[[(3S)-pyrrolidin-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 97164554) is (3R)-N-methyl-N-[[(3S)-pyrrolidin-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for (3R)-N-methyl-N-[[(3S)-pyrrolidin-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for (3R)-N-methyl-N-[[(3S)-pyrrolidin-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is CN(C[C@H]1CCNC1)C(=O)[C@H]1COc2ccccc2O1.
What is the InChIKey of (3R)-N-methyl-N-[[(3S)-pyrrolidin-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is WVEYGCUYRNMHMC-SMDDNHRTSA-N. The full InChI is InChI=1S/C15H20N2O3/c1-17(9-11-6-7-16-8-11)15(18)14-10-19-12-4-2-3-5-13(12)20-14/h2-5,11,14,16H,6-10H2,1H3/t11-,14+/m0/s1.
What are the key properties of (3R)-N-methyl-N-[[(3S)-pyrrolidin-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
(3R)-N-methyl-N-[[(3S)-pyrrolidin-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 276.34 g/mol, XLogP of 0.89, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-methyl-N-[[(3S)-pyrrolidin-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 97164554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).