3-ethyl-1-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid

C13H21N5O3 — CID 63147886

IUPAC3-ethyl-1-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CCN(C(=O)NC(C)c2nncn2C)C1
InChIInChI=1S/C13H21N5O3/c1-4-13(11(19)20)5-6-18(7-13)12(21)15-9(2)10-16-14-8-17(10)3/h8-9H,4-7H2,1-3H3,(H,15,21)(H,19,20)
InChIKeyUVRBEHIPFLUHIH-UHFFFAOYSA-N
MW295.34 g/mol
LogP0.77
Rot. Bonds4

About 3-ethyl-1-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid

3-ethyl-1-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid (PubChem CID 63147886) has the molecular formula C13H21N5O3 and a molecular weight of 295.34 g/mol. Its IUPAC name is 3-ethyl-1-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-ethyl-1-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid
PubChem CID63147886
Molecular FormulaC13H21N5O3
Molecular Weight295.34 g/mol
Exact Mass295.16
IUPAC Name3-ethyl-1-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CCN(C(=O)NC(C)c2nncn2C)C1
InChIInChI=1S/C13H21N5O3/c1-4-13(11(19)20)5-6-18(7-13)12(21)15-9(2)10-16-14-8-17(10)3/h8-9H,4-7H2,1-3H3,(H,15,21)(H,19,20)
InChIKeyUVRBEHIPFLUHIH-UHFFFAOYSA-N
XLogP0.77
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-ethyl-1-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 106283225
2-[3-methyl-1-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]azetidin-3-yl]oxyacetic acid
CID 102658850
1-[2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-2-oxoethyl]cyclohexane-1-carboxylic acid
CID 60941712
N-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]thiomorpholine-4-carboxamide
CID 94119922
3-ethyl-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]pyrrolidine-3-carboxamide
CID 63139112
4-methyl-N-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,4-diazepane-1-carboxamide
CID 97089842
4-(2-amino-2-oxoethyl)-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]piperidine-1-carboxamide
CID 71892968
3-ethyl-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]piperidine-3-carboxamide
CID 63130828
3-ethyl-1-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]piperidine-3-carboxylic acid
CID 106283395
3-ethyl-1-(methylcarbamoyl)pyrrolidine-3-carboxylic acid
CID 63145543
3-ethyl-1-(2-methylpropylcarbamoyl)pyrrolidine-3-carboxylic acid
CID 63146127
4-ethyl-1-[1-(2H-tetrazol-5-yl)ethylcarbamoyl]piperidine-4-carboxylic acid
CID 63127397

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-ethyl-1-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid (CID 63147886) is 3-ethyl-1-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-ethyl-1-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-ethyl-1-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid is CCC1(C(=O)O)CCN(C(=O)NC(C)c2nncn2C)C1.
What is the InChIKey of 3-ethyl-1-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is UVRBEHIPFLUHIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O3/c1-4-13(11(19)20)5-6-18(7-13)12(21)15-9(2)10-16-14-8-17(10)3/h8-9H,4-7H2,1-3H3,(H,15,21)(H,19,20).
What are the key properties of 3-ethyl-1-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid?
3-ethyl-1-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 295.34 g/mol, XLogP of 0.77, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63147886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).