methyl 5-oxo-1-[3-(1,2,4-triazol-1-ylmethyl)phenyl]pyrrolidine-3-carboxylate

C15H16N4O3 — CID 168695275

IUPACmethyl 5-oxo-1-[3-(1,2,4-triazol-1-ylmethyl)phenyl]pyrrolidine-3-carboxylate
SMILESCOC(=O)C1CC(=O)N(c2cccc(Cn3cncn3)c2)C1
InChIInChI=1S/C15H16N4O3/c1-22-15(21)12-6-14(20)19(8-12)13-4-2-3-11(5-13)7-18-10-16-9-17-18/h2-5,9-10,12H,6-8H2,1H3
InChIKeyZGJLMBKRQYUXJM-UHFFFAOYSA-N
MW300.32 g/mol
LogP0.85
Rot. Bonds4

About methyl 5-oxo-1-[3-(1,2,4-triazol-1-ylmethyl)phenyl]pyrrolidine-3-carboxylate

methyl 5-oxo-1-[3-(1,2,4-triazol-1-ylmethyl)phenyl]pyrrolidine-3-carboxylate (PubChem CID 168695275) has the molecular formula C15H16N4O3 and a molecular weight of 300.32 g/mol. Its IUPAC name is methyl 5-oxo-1-[3-(1,2,4-triazol-1-ylmethyl)phenyl]pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-oxo-1-[3-(1,2,4-triazol-1-ylmethyl)phenyl]pyrrolidine-3-carboxylate
PubChem CID168695275
Molecular FormulaC15H16N4O3
Molecular Weight300.32 g/mol
Exact Mass300.12
IUPAC Namemethyl 5-oxo-1-[3-(1,2,4-triazol-1-ylmethyl)phenyl]pyrrolidine-3-carboxylate
SMILESCOC(=O)C1CC(=O)N(c2cccc(Cn3cncn3)c2)C1
InChIInChI=1S/C15H16N4O3/c1-22-15(21)12-6-14(20)19(8-12)13-4-2-3-11(5-13)7-18-10-16-9-17-18/h2-5,9-10,12H,6-8H2,1H3
InChIKeyZGJLMBKRQYUXJM-UHFFFAOYSA-N
XLogP0.85
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.32
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(3,4-dimethoxyphenyl)-5-oxo-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]pyrrolidine-3-carboxamide
CID 55751622
methyl 5-oxo-1-pyridin-3-ylpyrrolidine-3-carboxylate
CID 50873886
methyl (3S)-1-[4-[(4R)-4-methoxycarbonyl-2-oxopyrrolidin-1-yl]phenyl]-5-oxopyrrolidine-3-carboxylate
CID 94076246
methyl 5-oxo-1-pyridin-4-ylpyrrolidine-3-carboxylate
CID 168695333
3-[(4S)-4-[3,3-dimethyl-5-(1,2,4-triazol-1-ylmethyl)-2H-indole-1-carbonyl]-2-oxopyrrolidin-1-yl]benzonitrile
CID 90124383
methyl 1-[3-(dimethylcarbamoyl)phenyl]-5-oxopyrrolidine-3-carboxylate
CID 168693233
methyl 5-oxo-1-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]pyrrolidine-3-carboxylate
CID 168695288
methyl 1-[3-[3-[3-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)phenoxy]-1,4-dioxonaphthalen-2-yl]oxyphenyl]-5-oxopyrrolidine-3-carboxylate
CID 86573970
4-hydroxy-1-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrrolidin-2-one
CID 168703875
1-(1,3-benzodioxol-5-yl)-5-oxo-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrrolidine-3-carboxamide
CID 43063966
methyl 5-oxo-1-[4-(pyridin-4-ylmethyl)phenyl]pyrrolidine-3-carboxylate
CID 50879682
methyl (3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 804856

Frequently Asked Questions

What is the IUPAC name of methyl 5-oxo-1-[3-(1,2,4-triazol-1-ylmethyl)phenyl]pyrrolidine-3-carboxylate?
The IUPAC name of methyl 5-oxo-1-[3-(1,2,4-triazol-1-ylmethyl)phenyl]pyrrolidine-3-carboxylate (CID 168695275) is methyl 5-oxo-1-[3-(1,2,4-triazol-1-ylmethyl)phenyl]pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 5-oxo-1-[3-(1,2,4-triazol-1-ylmethyl)phenyl]pyrrolidine-3-carboxylate?
The canonical SMILES for methyl 5-oxo-1-[3-(1,2,4-triazol-1-ylmethyl)phenyl]pyrrolidine-3-carboxylate is COC(=O)C1CC(=O)N(c2cccc(Cn3cncn3)c2)C1.
What is the InChIKey of methyl 5-oxo-1-[3-(1,2,4-triazol-1-ylmethyl)phenyl]pyrrolidine-3-carboxylate?
The InChIKey is ZGJLMBKRQYUXJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O3/c1-22-15(21)12-6-14(20)19(8-12)13-4-2-3-11(5-13)7-18-10-16-9-17-18/h2-5,9-10,12H,6-8H2,1H3.
What are the key properties of methyl 5-oxo-1-[3-(1,2,4-triazol-1-ylmethyl)phenyl]pyrrolidine-3-carboxylate?
methyl 5-oxo-1-[3-(1,2,4-triazol-1-ylmethyl)phenyl]pyrrolidine-3-carboxylate has a molecular weight of 300.32 g/mol, XLogP of 0.85, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-oxo-1-[3-(1,2,4-triazol-1-ylmethyl)phenyl]pyrrolidine-3-carboxylate is sourced from PubChem (CID 168695275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).