2-(1,3-benzodioxol-5-yl)-1-[(3S,4S)-3-methoxy-4-(2H-triazol-4-yl)pyrrolidin-1-yl]ethanone

C16H18N4O4 — CID 167853433

IUPAC2-(1,3-benzodioxol-5-yl)-1-[(3S,4S)-3-methoxy-4-(2H-triazol-4-yl)pyrrolidin-1-yl]ethanone
SMILESCO[C@@H]1CN(C(=O)Cc2ccc3c(c2)OCO3)C[C@H]1c1cn[nH]n1
InChIInChI=1S/C16H18N4O4/c1-22-15-8-20(7-11(15)12-6-17-19-18-12)16(21)5-10-2-3-13-14(4-10)24-9-23-13/h2-4,6,11,15H,5,7-9H2,1H3,(H,17,18,19)/t11-,15+/m0/s1
InChIKeyXOATVEOAAHPWND-XHDPSFHLSA-N
MW330.34 g/mol
LogP0.72
Rot. Bonds4

About 2-(1,3-benzodioxol-5-yl)-1-[(3S,4S)-3-methoxy-4-(2H-triazol-4-yl)pyrrolidin-1-yl]ethanone

2-(1,3-benzodioxol-5-yl)-1-[(3S,4S)-3-methoxy-4-(2H-triazol-4-yl)pyrrolidin-1-yl]ethanone (PubChem CID 167853433) has the molecular formula C16H18N4O4 and a molecular weight of 330.34 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-1-[(3S,4S)-3-methoxy-4-(2H-triazol-4-yl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-1-[(3S,4S)-3-methoxy-4-(2H-triazol-4-yl)pyrrolidin-1-yl]ethanone
PubChem CID167853433
Molecular FormulaC16H18N4O4
Molecular Weight330.34 g/mol
Exact Mass330.13
IUPAC Name2-(1,3-benzodioxol-5-yl)-1-[(3S,4S)-3-methoxy-4-(2H-triazol-4-yl)pyrrolidin-1-yl]ethanone
SMILESCO[C@@H]1CN(C(=O)Cc2ccc3c(c2)OCO3)C[C@H]1c1cn[nH]n1
InChIInChI=1S/C16H18N4O4/c1-22-15-8-20(7-11(15)12-6-17-19-18-12)16(21)5-10-2-3-13-14(4-10)24-9-23-13/h2-4,6,11,15H,5,7-9H2,1H3,(H,17,18,19)/t11-,15+/m0/s1
InChIKeyXOATVEOAAHPWND-XHDPSFHLSA-N
XLogP0.72
TPSA89.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(3-chloro-4-fluorophenoxy)-1-[(3S,4S)-3-methoxy-4-(2H-triazol-4-yl)pyrrolidin-1-yl]ethanone
CID 154743001
2-(1,3-benzodioxol-5-yl)-1-[(3R,6S)-3-(dimethylamino)-6-(hydroxymethyl)azepan-1-yl]ethanone
CID 169422033
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(3R,5R)-3,5-dimethylpiperazin-1-yl]ethanone
CID 124590253
2-[[(3R,4R)-1-[2-(1,3-benzodioxol-5-yl)acetyl]-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid
CID 129323507
(2S)-4-[2-(1,3-benzodioxol-5-yl)acetyl]-1-methylpiperazine-2-carboxylic acid
CID 95210415
2-(1,3-benzodioxol-5-yl)-1-[3-(4-cyclopropyltriazol-1-yl)azetidin-1-yl]ethanone
CID 121190121
(3S)-1-[2-(1,3-benzodioxol-5-yl)acetyl]pyrrolidine-3-carboxylic acid
CID 125118435
2-(1,3-benzodioxol-5-yl)-1-[4-(methoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decan-8-yl]ethanone
CID 131658692
N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2H-triazole-4-carboxamide
CID 47335003
2-(1,3-benzodioxol-5-yl)-1-[3-(1-methylpyrazol-4-yl)piperidin-1-yl]ethanone
CID 134161641
3-(1,3-benzodioxol-5-yl)-1-[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]propan-1-one
CID 91778161
1-[2-(1,3-benzodioxol-5-yl)acetyl]piperidin-4-one
CID 82132978

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-1-[(3S,4S)-3-methoxy-4-(2H-triazol-4-yl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-1-[(3S,4S)-3-methoxy-4-(2H-triazol-4-yl)pyrrolidin-1-yl]ethanone (CID 167853433) is 2-(1,3-benzodioxol-5-yl)-1-[(3S,4S)-3-methoxy-4-(2H-triazol-4-yl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-1-[(3S,4S)-3-methoxy-4-(2H-triazol-4-yl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-1-[(3S,4S)-3-methoxy-4-(2H-triazol-4-yl)pyrrolidin-1-yl]ethanone is CO[C@@H]1CN(C(=O)Cc2ccc3c(c2)OCO3)C[C@H]1c1cn[nH]n1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-1-[(3S,4S)-3-methoxy-4-(2H-triazol-4-yl)pyrrolidin-1-yl]ethanone?
The InChIKey is XOATVEOAAHPWND-XHDPSFHLSA-N. The full InChI is InChI=1S/C16H18N4O4/c1-22-15-8-20(7-11(15)12-6-17-19-18-12)16(21)5-10-2-3-13-14(4-10)24-9-23-13/h2-4,6,11,15H,5,7-9H2,1H3,(H,17,18,19)/t11-,15+/m0/s1.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-1-[(3S,4S)-3-methoxy-4-(2H-triazol-4-yl)pyrrolidin-1-yl]ethanone?
2-(1,3-benzodioxol-5-yl)-1-[(3S,4S)-3-methoxy-4-(2H-triazol-4-yl)pyrrolidin-1-yl]ethanone has a molecular weight of 330.34 g/mol, XLogP of 0.72, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-1-[(3S,4S)-3-methoxy-4-(2H-triazol-4-yl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 167853433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).