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

C18H20N4O3 — CID 124728173

IUPAC2-(1,3-benzodioxol-5-yl)-1-[(3S)-3-(4-cyclopropyltriazol-1-yl)pyrrolidin-1-yl]ethanone
SMILESO=C(Cc1ccc2c(c1)OCO2)N1CC[C@H](n2cc(C3CC3)nn2)C1
InChIInChI=1S/C18H20N4O3/c23-18(8-12-1-4-16-17(7-12)25-11-24-16)21-6-5-14(9-21)22-10-15(19-20-22)13-2-3-13/h1,4,7,10,13-14H,2-3,5-6,8-9,11H2/t14-/m0/s1
InChIKeyYZRRFCWREGAXQV-AWEZNQCLSA-N
MW340.38 g/mol
LogP1.90
Rot. Bonds4

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

2-(1,3-benzodioxol-5-yl)-1-[(3S)-3-(4-cyclopropyltriazol-1-yl)pyrrolidin-1-yl]ethanone (PubChem CID 124728173) has the molecular formula C18H20N4O3 and a molecular weight of 340.38 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-1-[(3S)-3-(4-cyclopropyltriazol-1-yl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-1-[(3S)-3-(4-cyclopropyltriazol-1-yl)pyrrolidin-1-yl]ethanone
PubChem CID124728173
Molecular FormulaC18H20N4O3
Molecular Weight340.38 g/mol
Exact Mass340.15
IUPAC Name2-(1,3-benzodioxol-5-yl)-1-[(3S)-3-(4-cyclopropyltriazol-1-yl)pyrrolidin-1-yl]ethanone
SMILESO=C(Cc1ccc2c(c1)OCO2)N1CC[C@H](n2cc(C3CC3)nn2)C1
InChIInChI=1S/C18H20N4O3/c23-18(8-12-1-4-16-17(7-12)25-11-24-16)21-6-5-14(9-21)22-10-15(19-20-22)13-2-3-13/h1,4,7,10,13-14H,2-3,5-6,8-9,11H2/t14-/m0/s1
InChIKeyYZRRFCWREGAXQV-AWEZNQCLSA-N
XLogP1.90
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(1,3-benzodioxol-5-yl)-1-[3-(4-cyclopropyltriazol-1-yl)azetidin-1-yl]ethanone
CID 121190121
1,3-benzodioxol-5-yl-[4-(4-cyclopentyltriazol-1-yl)piperidin-1-yl]methanone
CID 46982872
1-[3-(4-cyclopropyltriazol-1-yl)pyrrolidin-1-yl]-2-(2,4-difluorophenyl)ethanone
CID 121190624
1-[(3R)-3-(4-cyclopropyltriazol-1-yl)pyrrolidin-1-yl]-2-naphthalen-1-ylethanone
CID 124891823
3-(4-cyclopropyltriazol-1-yl)pyrrolidine-1-carboxamide
CID 146082322
(3S)-1-[2-(1,3-benzodioxol-5-yl)acetyl]pyrrolidine-3-carboxylic acid
CID 125118435
1-[3-(4-cyclopropyltriazol-1-yl)pyrrolidin-1-yl]-2-(4-methylphenoxy)ethanone
CID 121190589
(5-bromofuran-2-yl)-[(3R)-3-(4-cyclopropyltriazol-1-yl)pyrrolidin-1-yl]methanone
CID 124761305
1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-(1,3-benzodioxol-5-yl)ethanone
CID 97196722
1-[3-(4-cyclopropyltriazol-1-yl)pyrrolidin-1-yl]-2-methylpropan-1-one
CID 121190579
1-[3-(4-cyclopropyltriazol-1-yl)pyrrolidin-1-yl]-4-phenylbutane-1,4-dione
CID 121190540
3-(2-bromophenyl)-1-[(3R)-3-(4-cyclopropyltriazol-1-yl)pyrrolidin-1-yl]propan-1-one
CID 124760129

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-1-[(3S)-3-(4-cyclopropyltriazol-1-yl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-1-[(3S)-3-(4-cyclopropyltriazol-1-yl)pyrrolidin-1-yl]ethanone (CID 124728173) is 2-(1,3-benzodioxol-5-yl)-1-[(3S)-3-(4-cyclopropyltriazol-1-yl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-1-[(3S)-3-(4-cyclopropyltriazol-1-yl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-1-[(3S)-3-(4-cyclopropyltriazol-1-yl)pyrrolidin-1-yl]ethanone is O=C(Cc1ccc2c(c1)OCO2)N1CC[C@H](n2cc(C3CC3)nn2)C1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-1-[(3S)-3-(4-cyclopropyltriazol-1-yl)pyrrolidin-1-yl]ethanone?
The InChIKey is YZRRFCWREGAXQV-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H20N4O3/c23-18(8-12-1-4-16-17(7-12)25-11-24-16)21-6-5-14(9-21)22-10-15(19-20-22)13-2-3-13/h1,4,7,10,13-14H,2-3,5-6,8-9,11H2/t14-/m0/s1.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-1-[(3S)-3-(4-cyclopropyltriazol-1-yl)pyrrolidin-1-yl]ethanone?
2-(1,3-benzodioxol-5-yl)-1-[(3S)-3-(4-cyclopropyltriazol-1-yl)pyrrolidin-1-yl]ethanone has a molecular weight of 340.38 g/mol, XLogP of 1.90, 4 rotatable bonds, 0 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)-3-(4-cyclopropyltriazol-1-yl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 124728173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).