2-(3-methylphenyl)-1-[(3R)-3-(triazol-2-yl)pyrrolidin-1-yl]ethanone

C15H18N4O — CID 124725456

IUPAC2-(3-methylphenyl)-1-[(3R)-3-(triazol-2-yl)pyrrolidin-1-yl]ethanone
SMILESCc1cccc(CC(=O)N2CC[C@@H](n3nccn3)C2)c1
InChIInChI=1S/C15H18N4O/c1-12-3-2-4-13(9-12)10-15(20)18-8-5-14(11-18)19-16-6-7-17-19/h2-4,6-7,9,14H,5,8,10-11H2,1H3/t14-/m1/s1
InChIKeyFIPIHMSXUHTBNY-CQSZACIVSA-N
MW270.34 g/mol
LogP1.60
Rot. Bonds3

About 2-(3-methylphenyl)-1-[(3R)-3-(triazol-2-yl)pyrrolidin-1-yl]ethanone

2-(3-methylphenyl)-1-[(3R)-3-(triazol-2-yl)pyrrolidin-1-yl]ethanone (PubChem CID 124725456) has the molecular formula C15H18N4O and a molecular weight of 270.34 g/mol. Its IUPAC name is 2-(3-methylphenyl)-1-[(3R)-3-(triazol-2-yl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3-methylphenyl)-1-[(3R)-3-(triazol-2-yl)pyrrolidin-1-yl]ethanone
PubChem CID124725456
Molecular FormulaC15H18N4O
Molecular Weight270.34 g/mol
Exact Mass270.15
IUPAC Name2-(3-methylphenyl)-1-[(3R)-3-(triazol-2-yl)pyrrolidin-1-yl]ethanone
SMILESCc1cccc(CC(=O)N2CC[C@@H](n3nccn3)C2)c1
InChIInChI=1S/C15H18N4O/c1-12-3-2-4-13(9-12)10-15(20)18-8-5-14(11-18)19-16-6-7-17-19/h2-4,6-7,9,14H,5,8,10-11H2,1H3/t14-/m1/s1
InChIKeyFIPIHMSXUHTBNY-CQSZACIVSA-N
XLogP1.60
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.34
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-(3-methylphenyl)ethanone
CID 66291636
2-(3-methylphenyl)-1-(4-methylpiperidin-1-yl)ethanone
CID 110755251
1-(4-amino-3-methylpiperidin-1-yl)-2-(3-methylphenyl)ethanone
CID 79880159
1-(4-aminopiperidin-1-yl)-2-(3-methylphenyl)ethanone
CID 62387830
2-(3-methylphenyl)-1-[3-(1-methylpiperidin-4-yl)pyrrolidin-1-yl]ethanone
CID 167903948
2-(3-methylphenyl)-1-[(3R)-3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]ethanone
CID 99986480
1-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-(3-methylphenyl)ethanone
CID 63263153
1-[(3R)-3-(4-hydroxyphenyl)pyrrolidin-1-yl]-2-(3-methylphenyl)ethanone
CID 124760656
1-[4-(bromomethyl)piperidin-1-yl]-2-(3-methylphenyl)ethanone
CID 80677729
N-[2-[1-[2-(3-methylphenyl)acetyl]piperidin-4-yl]pyrazol-3-yl]cyclopropanecarboxamide
CID 24793292
2-benzylsulfanyl-1-[(3R)-3-(triazol-2-yl)pyrrolidin-1-yl]ethanone
CID 124892125
3-(3,4-dimethylphenyl)-1-[3-(triazol-2-yl)pyrrolidin-1-yl]propan-1-one
CID 121178593

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylphenyl)-1-[(3R)-3-(triazol-2-yl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(3-methylphenyl)-1-[(3R)-3-(triazol-2-yl)pyrrolidin-1-yl]ethanone (CID 124725456) is 2-(3-methylphenyl)-1-[(3R)-3-(triazol-2-yl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(3-methylphenyl)-1-[(3R)-3-(triazol-2-yl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(3-methylphenyl)-1-[(3R)-3-(triazol-2-yl)pyrrolidin-1-yl]ethanone is Cc1cccc(CC(=O)N2CC[C@@H](n3nccn3)C2)c1.
What is the InChIKey of 2-(3-methylphenyl)-1-[(3R)-3-(triazol-2-yl)pyrrolidin-1-yl]ethanone?
The InChIKey is FIPIHMSXUHTBNY-CQSZACIVSA-N. The full InChI is InChI=1S/C15H18N4O/c1-12-3-2-4-13(9-12)10-15(20)18-8-5-14(11-18)19-16-6-7-17-19/h2-4,6-7,9,14H,5,8,10-11H2,1H3/t14-/m1/s1.
What are the key properties of 2-(3-methylphenyl)-1-[(3R)-3-(triazol-2-yl)pyrrolidin-1-yl]ethanone?
2-(3-methylphenyl)-1-[(3R)-3-(triazol-2-yl)pyrrolidin-1-yl]ethanone has a molecular weight of 270.34 g/mol, XLogP of 1.60, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylphenyl)-1-[(3R)-3-(triazol-2-yl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 124725456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).