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

C12H21N5O2 — CID 107324776

IUPAC3-amino-1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pyrrolidine-3-carboxylic acid
SMILESCC(C)Cn1ncnc1CN1CCC(N)(C(=O)O)C1
InChIInChI=1S/C12H21N5O2/c1-9(2)5-17-10(14-8-15-17)6-16-4-3-12(13,7-16)11(18)19/h8-9H,3-7,13H2,1-2H3,(H,18,19)
InChIKeyUKCLYZWAMMDQDF-UHFFFAOYSA-N
MW267.33 g/mol
LogP-0.08
Rot. Bonds5

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

3-amino-1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pyrrolidine-3-carboxylic acid (PubChem CID 107324776) has the molecular formula C12H21N5O2 and a molecular weight of 267.33 g/mol. Its IUPAC name is 3-amino-1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-amino-1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pyrrolidine-3-carboxylic acid
PubChem CID107324776
Molecular FormulaC12H21N5O2
Molecular Weight267.33 g/mol
Exact Mass267.17
IUPAC Name3-amino-1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pyrrolidine-3-carboxylic acid
SMILESCC(C)Cn1ncnc1CN1CCC(N)(C(=O)O)C1
InChIInChI=1S/C12H21N5O2/c1-9(2)5-17-10(14-8-15-17)6-16-4-3-12(13,7-16)11(18)19/h8-9H,3-7,13H2,1-2H3,(H,18,19)
InChIKeyUKCLYZWAMMDQDF-UHFFFAOYSA-N
XLogP-0.08
TPSA97.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 5-0.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[3-methyl-1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pyrrolidin-3-yl]methanamine
CID 114082090
[4-ethyl-1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]piperidin-4-yl]methanol
CID 110009710
N,4-dimethyl-1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]piperidin-4-amine
CID 115304991
1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-6-oxopyridazine-3-carboxylic acid
CID 114696129
1-(3-aminooxolan-3-yl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanone
CID 116579742
1-[1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]cyclopropyl]ethanone
CID 106796910
3-ethoxy-7-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-7-azaspiro[3.5]nonan-1-ol
CID 110009097
3-amino-1-(3-amino-2-methyl-3-oxopropyl)pyrrolidine-3-carboxylic acid
CID 107324385
(2S)-N-cyclopropyl-2-hydroxy-2-[1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]piperidin-4-yl]acetamide
CID 129490205
3-amino-1-[(2-ethyl-5-methylpyrazol-3-yl)methyl]pyrrolidine-3-carboxylic acid
CID 107324856
3-amino-1-[(4-hydroxyphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 107321090
3-amino-1-[(4-hydroxy-3,5-dimethylphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 107321188

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-amino-1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pyrrolidine-3-carboxylic acid (CID 107324776) is 3-amino-1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-amino-1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-amino-1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pyrrolidine-3-carboxylic acid is CC(C)Cn1ncnc1CN1CCC(N)(C(=O)O)C1.
What is the InChIKey of 3-amino-1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pyrrolidine-3-carboxylic acid?
The InChIKey is UKCLYZWAMMDQDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5O2/c1-9(2)5-17-10(14-8-15-17)6-16-4-3-12(13,7-16)11(18)19/h8-9H,3-7,13H2,1-2H3,(H,18,19).
What are the key properties of 3-amino-1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pyrrolidine-3-carboxylic acid?
3-amino-1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 267.33 g/mol, XLogP of -0.08, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 107324776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).