1-[(2S)-2-[(3S)-3-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carbonyl]pyrrolidin-1-yl]ethanone

C15H23N5O2 — CID 94177440

IUPAC1-[(2S)-2-[(3S)-3-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carbonyl]pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H](c2nncn2C)C1
InChIInChI=1S/C15H23N5O2/c1-11(21)20-8-4-6-13(20)15(22)19-7-3-5-12(9-19)14-17-16-10-18(14)2/h10,12-13H,3-9H2,1-2H3/t12-,13-/m0/s1
InChIKeyVWTJOJPTNPQFGG-STQMWFEESA-N
MW305.38 g/mol
LogP0.53
Rot. Bonds2

About 1-[(2S)-2-[(3S)-3-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carbonyl]pyrrolidin-1-yl]ethanone

1-[(2S)-2-[(3S)-3-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carbonyl]pyrrolidin-1-yl]ethanone (PubChem CID 94177440) has the molecular formula C15H23N5O2 and a molecular weight of 305.38 g/mol. Its IUPAC name is 1-[(2S)-2-[(3S)-3-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carbonyl]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2S)-2-[(3S)-3-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carbonyl]pyrrolidin-1-yl]ethanone
PubChem CID94177440
Molecular FormulaC15H23N5O2
Molecular Weight305.38 g/mol
Exact Mass305.19
IUPAC Name1-[(2S)-2-[(3S)-3-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carbonyl]pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H](c2nncn2C)C1
InChIInChI=1S/C15H23N5O2/c1-11(21)20-8-4-6-13(20)15(22)19-7-3-5-12(9-19)14-17-16-10-18(14)2/h10,12-13H,3-9H2,1-2H3/t12-,13-/m0/s1
InChIKeyVWTJOJPTNPQFGG-STQMWFEESA-N
XLogP0.53
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 50.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[(3S)-3-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carbonyl]pyrrolidin-1-yl]ethanone?
The IUPAC name of 1-[(2S)-2-[(3S)-3-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carbonyl]pyrrolidin-1-yl]ethanone (CID 94177440) is 1-[(2S)-2-[(3S)-3-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carbonyl]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 1-[(2S)-2-[(3S)-3-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carbonyl]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 1-[(2S)-2-[(3S)-3-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carbonyl]pyrrolidin-1-yl]ethanone is CC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H](c2nncn2C)C1.
What is the InChIKey of 1-[(2S)-2-[(3S)-3-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carbonyl]pyrrolidin-1-yl]ethanone?
The InChIKey is VWTJOJPTNPQFGG-STQMWFEESA-N. The full InChI is InChI=1S/C15H23N5O2/c1-11(21)20-8-4-6-13(20)15(22)19-7-3-5-12(9-19)14-17-16-10-18(14)2/h10,12-13H,3-9H2,1-2H3/t12-,13-/m0/s1.
What are the key properties of 1-[(2S)-2-[(3S)-3-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carbonyl]pyrrolidin-1-yl]ethanone?
1-[(2S)-2-[(3S)-3-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carbonyl]pyrrolidin-1-yl]ethanone has a molecular weight of 305.38 g/mol, XLogP of 0.53, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[(3S)-3-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carbonyl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 94177440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).