2-[3-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)-1H-1,2,4-triazol-5-yl]acetic acid

C10H12N4O5 — CID 168695524

IUPAC2-[3-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)-1H-1,2,4-triazol-5-yl]acetic acid
SMILESCOC(=O)C1CC(=O)N(c2n[nH]c(CC(=O)O)n2)C1
InChIInChI=1S/C10H12N4O5/c1-19-9(18)5-2-7(15)14(4-5)10-11-6(12-13-10)3-8(16)17/h5H,2-4H2,1H3,(H,16,17)(H,11,12,13)
InChIKeyNHMKHZKTVSRHRA-UHFFFAOYSA-N
MW268.23 g/mol
LogP-1.04
Rot. Bonds4

About 2-[3-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)-1H-1,2,4-triazol-5-yl]acetic acid

2-[3-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)-1H-1,2,4-triazol-5-yl]acetic acid (PubChem CID 168695524) has the molecular formula C10H12N4O5 and a molecular weight of 268.23 g/mol. Its IUPAC name is 2-[3-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)-1H-1,2,4-triazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)-1H-1,2,4-triazol-5-yl]acetic acid
PubChem CID168695524
Molecular FormulaC10H12N4O5
Molecular Weight268.23 g/mol
Exact Mass268.08
IUPAC Name2-[3-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)-1H-1,2,4-triazol-5-yl]acetic acid
SMILESCOC(=O)C1CC(=O)N(c2n[nH]c(CC(=O)O)n2)C1
InChIInChI=1S/C10H12N4O5/c1-19-9(18)5-2-7(15)14(4-5)10-11-6(12-13-10)3-8(16)17/h5H,2-4H2,1H3,(H,16,17)(H,11,12,13)
InChIKeyNHMKHZKTVSRHRA-UHFFFAOYSA-N
XLogP-1.04
TPSA125.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.23
LogP ≤ 5-1.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[3-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)-1H-1,2,4-triazol-5-yl]acetic acid with MolForge

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Related Compounds

methyl 2-[3-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-1H-1,2,4-triazol-5-yl]acetate
CID 168503999
methyl 1-(4,6-dichloro-1,3,5-triazin-2-yl)-5-oxopyrrolidine-3-carboxylate
CID 168695406
methyl 1-(4,6-diaminopyrimidin-2-yl)-5-oxopyrrolidine-3-carboxylate
CID 168695409
methyl 1-(5-methyl-1H-pyrazol-3-yl)-5-oxopyrrolidine-3-carboxylate
CID 168693953
methyl (3S)-1-[4-[(4R)-4-methoxycarbonyl-2-oxopyrrolidin-1-yl]phenyl]-5-oxopyrrolidine-3-carboxylate
CID 94076246
methyl 1-[4-(2-methoxy-2-oxoethyl)phenyl]-5-oxopyrrolidine-3-carboxylate
CID 168693290
methyl 1-(3-ethyl-2-pyridinyl)-5-oxopyrrolidine-3-carboxylate
CID 168693214
6-chloro-2-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)pyridine-3-carboxylic acid
CID 168694941
ethyl 3-(4-carbamoyl-2-oxopyrrolidin-1-yl)-1H-1,2,4-triazole-5-carboxylate
CID 168696251
methyl 1-(2-methoxypyrimidin-4-yl)-5-oxopyrrolidine-3-carboxylate
CID 168693538
methyl 5-oxo-1-pyridin-4-ylpyrrolidine-3-carboxylate
CID 168695333
methyl 5-oxo-1-[4-(2H-tetrazol-5-yl)phenyl]pyrrolidine-3-carboxylate
CID 168694718

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)-1H-1,2,4-triazol-5-yl]acetic acid?
The IUPAC name of 2-[3-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)-1H-1,2,4-triazol-5-yl]acetic acid (CID 168695524) is 2-[3-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)-1H-1,2,4-triazol-5-yl]acetic acid.
What is the SMILES notation for 2-[3-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)-1H-1,2,4-triazol-5-yl]acetic acid?
The canonical SMILES for 2-[3-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)-1H-1,2,4-triazol-5-yl]acetic acid is COC(=O)C1CC(=O)N(c2n[nH]c(CC(=O)O)n2)C1.
What is the InChIKey of 2-[3-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)-1H-1,2,4-triazol-5-yl]acetic acid?
The InChIKey is NHMKHZKTVSRHRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4O5/c1-19-9(18)5-2-7(15)14(4-5)10-11-6(12-13-10)3-8(16)17/h5H,2-4H2,1H3,(H,16,17)(H,11,12,13).
What are the key properties of 2-[3-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)-1H-1,2,4-triazol-5-yl]acetic acid?
2-[3-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)-1H-1,2,4-triazol-5-yl]acetic acid has a molecular weight of 268.23 g/mol, XLogP of -1.04, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)-1H-1,2,4-triazol-5-yl]acetic acid is sourced from PubChem (CID 168695524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).