(2S,4S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-methoxypyrrolidine-2-carboxamide

C15H20N2O4 — CID 128980039

IUPAC(2S,4S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-methoxypyrrolidine-2-carboxamide
SMILESCO[C@H]1C[C@@H](C(N)=O)N(Cc2ccc3c(c2)OCCO3)C1
InChIInChI=1S/C15H20N2O4/c1-19-11-7-12(15(16)18)17(9-11)8-10-2-3-13-14(6-10)21-5-4-20-13/h2-3,6,11-12H,4-5,7-9H2,1H3,(H2,16,18)/t11-,12-/m0/s1
InChIKeyAPPBAOYGXXNYLP-RYUDHWBXSA-N
MW292.34 g/mol
LogP0.53
Rot. Bonds4

About (2S,4S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-methoxypyrrolidine-2-carboxamide

(2S,4S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-methoxypyrrolidine-2-carboxamide (PubChem CID 128980039) has the molecular formula C15H20N2O4 and a molecular weight of 292.34 g/mol. Its IUPAC name is (2S,4S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-methoxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-methoxypyrrolidine-2-carboxamide
PubChem CID128980039
Molecular FormulaC15H20N2O4
Molecular Weight292.34 g/mol
Exact Mass292.14
IUPAC Name(2S,4S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-methoxypyrrolidine-2-carboxamide
SMILESCO[C@H]1C[C@@H](C(N)=O)N(Cc2ccc3c(c2)OCCO3)C1
InChIInChI=1S/C15H20N2O4/c1-19-11-7-12(15(16)18)17(9-11)8-10-2-3-13-14(6-10)21-5-4-20-13/h2-3,6,11-12H,4-5,7-9H2,1H3,(H2,16,18)/t11-,12-/m0/s1
InChIKeyAPPBAOYGXXNYLP-RYUDHWBXSA-N
XLogP0.53
TPSA74.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,4S)-4-methoxy-1-[(1-methylbenzimidazol-5-yl)methyl]pyrrolidine-2-carboxamide
CID 128979751
methyl (2S)-1-(1,3-benzodioxol-5-ylmethyl)aziridine-2-carboxylate
CID 139239851
(2S,4S)-4-methoxy-1-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]pyrrolidine-2-carboxamide
CID 128979882
(2S,4S)-1-[(5-bromo-2-chlorophenyl)methyl]-4-methoxypyrrolidine-2-carboxamide
CID 128979984
(2R,4S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-hydroxypiperidine-2-carboxylic acid
CID 50949555
(2S,4R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-4-[(2-methylsulfanylacetyl)amino]pyrrolidine-2-carboxamide
CID 72920838
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-methylpyrrolidine-3-carboxylic acid
CID 79383581
(2S,4S)-4-methoxy-1-[(2-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxamide
CID 128979723
2-[(1R,5S)-6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide
CID 133129324
(2S)-2-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-4-yl]-2-hydroxyacetamide
CID 129489011
N-[[(2S,4S)-4-methoxy-1-methylpyrrolidin-2-yl]methyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 128981958
3-[[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]methyl]benzamide
CID 128971410

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-methoxypyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-methoxypyrrolidine-2-carboxamide (CID 128980039) is (2S,4S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-methoxypyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-methoxypyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-methoxypyrrolidine-2-carboxamide is CO[C@H]1C[C@@H](C(N)=O)N(Cc2ccc3c(c2)OCCO3)C1.
What is the InChIKey of (2S,4S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-methoxypyrrolidine-2-carboxamide?
The InChIKey is APPBAOYGXXNYLP-RYUDHWBXSA-N. The full InChI is InChI=1S/C15H20N2O4/c1-19-11-7-12(15(16)18)17(9-11)8-10-2-3-13-14(6-10)21-5-4-20-13/h2-3,6,11-12H,4-5,7-9H2,1H3,(H2,16,18)/t11-,12-/m0/s1.
What are the key properties of (2S,4S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-methoxypyrrolidine-2-carboxamide?
(2S,4S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-methoxypyrrolidine-2-carboxamide has a molecular weight of 292.34 g/mol, XLogP of 0.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-methoxypyrrolidine-2-carboxamide is sourced from PubChem (CID 128980039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).