1-[1-(3-methylbutyl)triazole-4-carbonyl]pyrrolidine-3-carboxylic acid

C13H20N4O3 — CID 119354717

IUPAC1-[1-(3-methylbutyl)triazole-4-carbonyl]pyrrolidine-3-carboxylic acid
SMILESCC(C)CCn1cc(C(=O)N2CCC(C(=O)O)C2)nn1
InChIInChI=1S/C13H20N4O3/c1-9(2)3-6-17-8-11(14-15-17)12(18)16-5-4-10(7-16)13(19)20/h8-10H,3-7H2,1-2H3,(H,19,20)
InChIKeyDBSQFARZEHGBPQ-UHFFFAOYSA-N
MW280.33 g/mol
LogP0.87
Rot. Bonds5

About 1-[1-(3-methylbutyl)triazole-4-carbonyl]pyrrolidine-3-carboxylic acid

1-[1-(3-methylbutyl)triazole-4-carbonyl]pyrrolidine-3-carboxylic acid (PubChem CID 119354717) has the molecular formula C13H20N4O3 and a molecular weight of 280.33 g/mol. Its IUPAC name is 1-[1-(3-methylbutyl)triazole-4-carbonyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[1-(3-methylbutyl)triazole-4-carbonyl]pyrrolidine-3-carboxylic acid
PubChem CID119354717
Molecular FormulaC13H20N4O3
Molecular Weight280.33 g/mol
Exact Mass280.15
IUPAC Name1-[1-(3-methylbutyl)triazole-4-carbonyl]pyrrolidine-3-carboxylic acid
SMILESCC(C)CCn1cc(C(=O)N2CCC(C(=O)O)C2)nn1
InChIInChI=1S/C13H20N4O3/c1-9(2)3-6-17-8-11(14-15-17)12(18)16-5-4-10(7-16)13(19)20/h8-10H,3-7H2,1-2H3,(H,19,20)
InChIKeyDBSQFARZEHGBPQ-UHFFFAOYSA-N
XLogP0.87
TPSA88.32 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 ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[3-(aminomethyl)pyrrolidin-1-yl]-[1-(3-methylbutyl)triazol-4-yl]methanone
CID 119483631
3,9-diazabicyclo[4.2.1]nonan-3-yl-[1-(3-methylbutyl)triazol-4-yl]methanone
CID 119635325
[(3R,5R)-3,5-dimethylpiperazin-1-yl]-[1-(3-methylbutyl)triazol-4-yl]methanone
CID 124589215
[(3R,5S)-3,5-dimethylpiperazin-1-yl]-[1-(3-methylbutyl)triazol-4-yl]methanone
CID 124589213
[(5aS,9aR)-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepin-1-yl]-[1-(3-methylbutyl)triazol-4-yl]methanone
CID 124860569
[(3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-[1-(3-methylbutyl)triazol-4-yl]methanone
CID 97080819
[2-(1-aminoethyl)piperidin-1-yl]-[1-(3-methylbutyl)triazol-4-yl]methanone;hydrochloride
CID 119434773
1-(1-methyltriazole-4-carbonyl)piperidine-4-carboxylic acid
CID 110461894
[1-(2-aminoethyl)triazol-4-yl]-(4-propan-2-ylpiperidin-1-yl)methanone
CID 103495450
1-[2-(2-methylpropyl)-1,3-thiazole-4-carbonyl]pyrrolidine-3-carboxylic acid
CID 119355020
1-[1-(azetidin-3-yl)triazole-4-carbonyl]pyrrolidine-3-carboxylic acid
CID 79316304
[2-(methylaminomethyl)pyrrolidin-1-yl]-[1-(3-methylbutyl)triazol-4-yl]methanone;hydrochloride
CID 119648925

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-methylbutyl)triazole-4-carbonyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[1-(3-methylbutyl)triazole-4-carbonyl]pyrrolidine-3-carboxylic acid (CID 119354717) is 1-[1-(3-methylbutyl)triazole-4-carbonyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[1-(3-methylbutyl)triazole-4-carbonyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[1-(3-methylbutyl)triazole-4-carbonyl]pyrrolidine-3-carboxylic acid is CC(C)CCn1cc(C(=O)N2CCC(C(=O)O)C2)nn1.
What is the InChIKey of 1-[1-(3-methylbutyl)triazole-4-carbonyl]pyrrolidine-3-carboxylic acid?
The InChIKey is DBSQFARZEHGBPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O3/c1-9(2)3-6-17-8-11(14-15-17)12(18)16-5-4-10(7-16)13(19)20/h8-10H,3-7H2,1-2H3,(H,19,20).
What are the key properties of 1-[1-(3-methylbutyl)triazole-4-carbonyl]pyrrolidine-3-carboxylic acid?
1-[1-(3-methylbutyl)triazole-4-carbonyl]pyrrolidine-3-carboxylic acid has a molecular weight of 280.33 g/mol, XLogP of 0.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-methylbutyl)triazole-4-carbonyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 119354717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).