(5-methyl-1H-1,2,4-triazol-3-yl)methyl (3S)-3-(2-oxopiperidin-1-yl)butanoate

C13H20N4O3 — CID 100667487

IUPAC(5-methyl-1H-1,2,4-triazol-3-yl)methyl (3S)-3-(2-oxopiperidin-1-yl)butanoate
SMILESCc1nc(COC(=O)C[C@H](C)N2CCCCC2=O)n[nH]1
InChIInChI=1S/C13H20N4O3/c1-9(17-6-4-3-5-12(17)18)7-13(19)20-8-11-14-10(2)15-16-11/h9H,3-8H2,1-2H3,(H,14,15,16)/t9-/m0/s1
InChIKeyVPEBRFRFEUSROY-VIFPVBQESA-N
MW280.33 g/mol
LogP0.95
Rot. Bonds5

About (5-methyl-1H-1,2,4-triazol-3-yl)methyl (3S)-3-(2-oxopiperidin-1-yl)butanoate

(5-methyl-1H-1,2,4-triazol-3-yl)methyl (3S)-3-(2-oxopiperidin-1-yl)butanoate (PubChem CID 100667487) has the molecular formula C13H20N4O3 and a molecular weight of 280.33 g/mol. Its IUPAC name is (5-methyl-1H-1,2,4-triazol-3-yl)methyl (3S)-3-(2-oxopiperidin-1-yl)butanoate.

Molecular Properties

Compound Name(5-methyl-1H-1,2,4-triazol-3-yl)methyl (3S)-3-(2-oxopiperidin-1-yl)butanoate
PubChem CID100667487
Molecular FormulaC13H20N4O3
Molecular Weight280.33 g/mol
Exact Mass280.15
IUPAC Name(5-methyl-1H-1,2,4-triazol-3-yl)methyl (3S)-3-(2-oxopiperidin-1-yl)butanoate
SMILESCc1nc(COC(=O)C[C@H](C)N2CCCCC2=O)n[nH]1
InChIInChI=1S/C13H20N4O3/c1-9(17-6-4-3-5-12(17)18)7-13(19)20-8-11-14-10(2)15-16-11/h9H,3-8H2,1-2H3,(H,14,15,16)/t9-/m0/s1
InChIKeyVPEBRFRFEUSROY-VIFPVBQESA-N
XLogP0.95
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2,2-dimethylpropyl (3S)-3-(2-oxopiperidin-1-yl)butanoate
CID 99802681
2,2-dimethylpropyl 3-(2-oxopiperidin-1-yl)butanoate
CID 102564061
4-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-2-(2-oxopiperidin-1-yl)pentanamide
CID 75425524
(5-methyl-1H-1,2,4-triazol-3-yl)methyl acetate
CID 127018420
1-(4-oxo-4-piperazin-1-ylbutan-2-yl)pyrrolidin-2-one
CID 82511193
2-(2-oxoazepan-1-yl)propanoic acid
CID 23005468
5-(2-oxopiperidin-1-yl)hexanoic acid
CID 82847597
ethenyl 2-(2-oxopyrrolidin-1-yl)propyl carbonate
CID 22436158
1-[(2R)-1-hydroxypropan-2-yl]pyrrolidin-2-one
CID 104550452
methanethiol;(2S)-2-(2-oxopyrrolidin-1-yl)propanamide
CID 143300675
2-[4-(2-oxopyrrolidin-1-yl)pentanoyloxy]ethyl 5-(2-oxopyrrolidin-1-yl)hexanoate
CID 118547320
1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperidine
CID 130636516

Frequently Asked Questions

What is the IUPAC name of (5-methyl-1H-1,2,4-triazol-3-yl)methyl (3S)-3-(2-oxopiperidin-1-yl)butanoate?
The IUPAC name of (5-methyl-1H-1,2,4-triazol-3-yl)methyl (3S)-3-(2-oxopiperidin-1-yl)butanoate (CID 100667487) is (5-methyl-1H-1,2,4-triazol-3-yl)methyl (3S)-3-(2-oxopiperidin-1-yl)butanoate.
What is the SMILES notation for (5-methyl-1H-1,2,4-triazol-3-yl)methyl (3S)-3-(2-oxopiperidin-1-yl)butanoate?
The canonical SMILES for (5-methyl-1H-1,2,4-triazol-3-yl)methyl (3S)-3-(2-oxopiperidin-1-yl)butanoate is Cc1nc(COC(=O)C[C@H](C)N2CCCCC2=O)n[nH]1.
What is the InChIKey of (5-methyl-1H-1,2,4-triazol-3-yl)methyl (3S)-3-(2-oxopiperidin-1-yl)butanoate?
The InChIKey is VPEBRFRFEUSROY-VIFPVBQESA-N. The full InChI is InChI=1S/C13H20N4O3/c1-9(17-6-4-3-5-12(17)18)7-13(19)20-8-11-14-10(2)15-16-11/h9H,3-8H2,1-2H3,(H,14,15,16)/t9-/m0/s1.
What are the key properties of (5-methyl-1H-1,2,4-triazol-3-yl)methyl (3S)-3-(2-oxopiperidin-1-yl)butanoate?
(5-methyl-1H-1,2,4-triazol-3-yl)methyl (3S)-3-(2-oxopiperidin-1-yl)butanoate has a molecular weight of 280.33 g/mol, XLogP of 0.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-1H-1,2,4-triazol-3-yl)methyl (3S)-3-(2-oxopiperidin-1-yl)butanoate is sourced from PubChem (CID 100667487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).