2-[1-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]pyrrolidin-2-yl]acetic acid

C12H19N5O3 — CID 62118143

IUPAC2-[1-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]pyrrolidin-2-yl]acetic acid
SMILESCC(NC(=O)N1CCCC1CC(=O)O)c1nncn1C
InChIInChI=1S/C12H19N5O3/c1-8(11-15-13-7-16(11)2)14-12(20)17-5-3-4-9(17)6-10(18)19/h7-9H,3-6H2,1-2H3,(H,14,20)(H,18,19)
InChIKeyAFVGSTAFAUNTCE-UHFFFAOYSA-N
MW281.32 g/mol
LogP0.52
Rot. Bonds4

About 2-[1-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]pyrrolidin-2-yl]acetic acid

2-[1-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]pyrrolidin-2-yl]acetic acid (PubChem CID 62118143) has the molecular formula C12H19N5O3 and a molecular weight of 281.32 g/mol. Its IUPAC name is 2-[1-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]pyrrolidin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]pyrrolidin-2-yl]acetic acid
PubChem CID62118143
Molecular FormulaC12H19N5O3
Molecular Weight281.32 g/mol
Exact Mass281.15
IUPAC Name2-[1-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]pyrrolidin-2-yl]acetic acid
SMILESCC(NC(=O)N1CCCC1CC(=O)O)c1nncn1C
InChIInChI=1S/C12H19N5O3/c1-8(11-15-13-7-16(11)2)14-12(20)17-5-3-4-9(17)6-10(18)19/h7-9H,3-6H2,1-2H3,(H,14,20)(H,18,19)
InChIKeyAFVGSTAFAUNTCE-UHFFFAOYSA-N
XLogP0.52
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.32
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-(1-phenylethylcarbamoyl)pyrrolidin-2-yl]acetic acid
CID 61370169
2-[1-(1-pyridin-4-ylethylcarbamoyl)pyrrolidin-2-yl]acetic acid
CID 61371555
(2S)-N-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-thiophen-2-ylpyrrolidine-1-carboxamide
CID 94120095
(2R)-2-(4-ethoxyphenyl)-N-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]pyrrolidine-1-carboxamide
CID 94120113
4-(2-amino-2-oxoethyl)-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]piperidine-1-carboxamide
CID 71892968
(2R,5S)-2-ethyl-5-methyl-N-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]pyrrolidine-1-carboxamide
CID 97255946
(2R,5S)-2-ethyl-5-methyl-N-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]pyrrolidine-1-carboxamide
CID 98856004
2-[3-methyl-1-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]azetidin-3-yl]oxyacetic acid
CID 102658850
(2S)-4-methyl-N-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-phenylpiperazine-1-carboxamide
CID 97312001
(2R)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]azepane-1-carboxamide
CID 97257536
4-methyl-N-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,4-diazepane-1-carboxamide
CID 97089842
N-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]thiomorpholine-4-carboxamide
CID 94119922

Frequently Asked Questions

What is the IUPAC name of 2-[1-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]pyrrolidin-2-yl]acetic acid?
The IUPAC name of 2-[1-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]pyrrolidin-2-yl]acetic acid (CID 62118143) is 2-[1-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]pyrrolidin-2-yl]acetic acid.
What is the SMILES notation for 2-[1-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]pyrrolidin-2-yl]acetic acid?
The canonical SMILES for 2-[1-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]pyrrolidin-2-yl]acetic acid is CC(NC(=O)N1CCCC1CC(=O)O)c1nncn1C.
What is the InChIKey of 2-[1-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]pyrrolidin-2-yl]acetic acid?
The InChIKey is AFVGSTAFAUNTCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5O3/c1-8(11-15-13-7-16(11)2)14-12(20)17-5-3-4-9(17)6-10(18)19/h7-9H,3-6H2,1-2H3,(H,14,20)(H,18,19).
What are the key properties of 2-[1-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]pyrrolidin-2-yl]acetic acid?
2-[1-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]pyrrolidin-2-yl]acetic acid has a molecular weight of 281.32 g/mol, XLogP of 0.52, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]pyrrolidin-2-yl]acetic acid is sourced from PubChem (CID 62118143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).