1-[[(3S)-1-ethylpyrrolidin-3-yl]methyl]triazole-4-carboxylic acid

C10H16N4O2 — CID 129494832

IUPAC1-[[(3S)-1-ethylpyrrolidin-3-yl]methyl]triazole-4-carboxylic acid
SMILESCCN1CC[C@H](Cn2cc(C(=O)O)nn2)C1
InChIInChI=1S/C10H16N4O2/c1-2-13-4-3-8(5-13)6-14-7-9(10(15)16)11-12-14/h7-8H,2-6H2,1H3,(H,15,16)/t8-/m0/s1
InChIKeyJOKKQJPMNYTXPI-QMMMGPOBSA-N
MW224.26 g/mol
LogP0.32
Rot. Bonds4

About 1-[[(3S)-1-ethylpyrrolidin-3-yl]methyl]triazole-4-carboxylic acid

1-[[(3S)-1-ethylpyrrolidin-3-yl]methyl]triazole-4-carboxylic acid (PubChem CID 129494832) has the molecular formula C10H16N4O2 and a molecular weight of 224.26 g/mol. Its IUPAC name is 1-[[(3S)-1-ethylpyrrolidin-3-yl]methyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[[(3S)-1-ethylpyrrolidin-3-yl]methyl]triazole-4-carboxylic acid
PubChem CID129494832
Molecular FormulaC10H16N4O2
Molecular Weight224.26 g/mol
Exact Mass224.13
IUPAC Name1-[[(3S)-1-ethylpyrrolidin-3-yl]methyl]triazole-4-carboxylic acid
SMILESCCN1CC[C@H](Cn2cc(C(=O)O)nn2)C1
InChIInChI=1S/C10H16N4O2/c1-2-13-4-3-8(5-13)6-14-7-9(10(15)16)11-12-14/h7-8H,2-6H2,1H3,(H,15,16)/t8-/m0/s1
InChIKeyJOKKQJPMNYTXPI-QMMMGPOBSA-N
XLogP0.32
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(1-ethylpyrrolidin-3-yl)methyl]triazole-4-carbaldehyde
CID 121208644
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1-[(3-aminocyclobutyl)methyl]triazole-4-carboxylic acid
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1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methyl]triazole-4-carboxylic acid
CID 75260817
1-[[(3R)-1-[(4-methylphenyl)carbamoyl]piperidin-3-yl]methyl]triazole-4-carboxylic acid
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1-[[1-[(4-methylphenyl)carbamoyl]piperidin-3-yl]methyl]triazole-4-carboxylic acid
CID 50952503
1-[[(3R)-1-(cyclopentene-1-carbonyl)piperidin-3-yl]methyl]triazole-4-carboxylic acid
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1-[2-(4-ethoxypiperidin-1-yl)ethyl]triazole-4-carboxylic acid
CID 61220921
1-[[(3R)-1-(6-ethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-3-yl]methyl]triazole-4-carboxylic acid
CID 95210088
1-[[(3R)-1-(5-ethoxycarbonyl-2-pyridinyl)piperidin-3-yl]methyl]triazole-4-carboxylic acid
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tert-butyl (3R)-3-[(4-carbamoyltriazol-1-yl)methyl]pyrrolidine-1-carboxylate
CID 97184477
2-[[5-amino-4-[(1-ethylpyrrolidin-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64572620

Frequently Asked Questions

What is the IUPAC name of 1-[[(3S)-1-ethylpyrrolidin-3-yl]methyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[[(3S)-1-ethylpyrrolidin-3-yl]methyl]triazole-4-carboxylic acid (CID 129494832) is 1-[[(3S)-1-ethylpyrrolidin-3-yl]methyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[[(3S)-1-ethylpyrrolidin-3-yl]methyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[[(3S)-1-ethylpyrrolidin-3-yl]methyl]triazole-4-carboxylic acid is CCN1CC[C@H](Cn2cc(C(=O)O)nn2)C1.
What is the InChIKey of 1-[[(3S)-1-ethylpyrrolidin-3-yl]methyl]triazole-4-carboxylic acid?
The InChIKey is JOKKQJPMNYTXPI-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H16N4O2/c1-2-13-4-3-8(5-13)6-14-7-9(10(15)16)11-12-14/h7-8H,2-6H2,1H3,(H,15,16)/t8-/m0/s1.
What are the key properties of 1-[[(3S)-1-ethylpyrrolidin-3-yl]methyl]triazole-4-carboxylic acid?
1-[[(3S)-1-ethylpyrrolidin-3-yl]methyl]triazole-4-carboxylic acid has a molecular weight of 224.26 g/mol, XLogP of 0.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3S)-1-ethylpyrrolidin-3-yl]methyl]triazole-4-carboxylic acid is sourced from PubChem (CID 129494832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).