cis-(1S,3R)-3-[2-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]piperidine-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid

C16H24N4O4 — CID 122066980

IUPACcis-(1S,3R)-3-[2-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]piperidine-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCOCc1nc(C2CCCCN2C(=O)[C@@H]2[C@H](C(=O)O)C2(C)C)n[nH]1
InChIInChI=1S/C16H24N4O4/c1-16(2)11(12(16)15(22)23)14(21)20-7-5-4-6-9(20)13-17-10(8-24-3)18-19-13/h9,11-12H,4-8H2,1-3H3,(H,22,23)(H,17,18,19)/t9?,11-,12+/m0/s1
InChIKeyGJYZWYKUDHITQZ-CLGJWYQZSA-N
MW336.39 g/mol
LogP1.36
Rot. Bonds5

About cis-(1S,3R)-3-[2-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]piperidine-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid

cis-(1S,3R)-3-[2-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]piperidine-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 122066980) has the molecular formula C16H24N4O4 and a molecular weight of 336.39 g/mol. Its IUPAC name is cis-(1S,3R)-3-[2-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]piperidine-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,3R)-3-[2-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]piperidine-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID122066980
Molecular FormulaC16H24N4O4
Molecular Weight336.39 g/mol
Exact Mass336.18
IUPAC Namecis-(1S,3R)-3-[2-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]piperidine-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCOCc1nc(C2CCCCN2C(=O)[C@@H]2[C@H](C(=O)O)C2(C)C)n[nH]1
InChIInChI=1S/C16H24N4O4/c1-16(2)11(12(16)15(22)23)14(21)20-7-5-4-6-9(20)13-17-10(8-24-3)18-19-13/h9,11-12H,4-8H2,1-3H3,(H,22,23)(H,17,18,19)/t9?,11-,12+/m0/s1
InChIKeyGJYZWYKUDHITQZ-CLGJWYQZSA-N
XLogP1.36
TPSA108.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze cis-(1S,3R)-3-[2-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]piperidine-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid with MolForge

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Related Compounds

2-(1-hydroxycyclohexyl)-1-[(2S)-2-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone
CID 129492315
(2-chlorofuran-3-yl)-[(2S)-2-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]piperidin-1-yl]methanone
CID 129487453
2-(2-fluorophenyl)-1-[2-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone
CID 128994930
[(2S)-2-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]piperidin-1-yl]-(2-methylfuran-3-yl)methanone
CID 129492216
N-(1,4-dimethyl-2-oxo-3-pyridinyl)-2-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]piperidine-1-carboxamide
CID 167760849
5-bromo-2-[(2S)-2-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]piperidin-1-yl]pyrimidine
CID 129487383
trans-(1R,3R)-2,2-dimethyl-3-[(2S)-2-methylpiperidine-1-carbonyl]cyclopropane-1-carboxylic acid
CID 98167469
cis-(1R,3S)-2,2-dimethyl-3-[2-(1H-pyrazol-5-yl)pyrrolidine-1-carbonyl]cyclopropane-1-carboxylic acid
CID 122066333
cis-(1S,3R)-2,2-dimethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)pyrrolidine-1-carbonyl]cyclopropane-1-carboxylic acid
CID 122066037
(2S)-1-[(5-chloro-1-methylimidazol-2-yl)methyl]-2-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]piperidine
CID 129487373
5-bromo-4-[2-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]piperidin-1-yl]pyrimidine
CID 128969802
3-cyclohexyl-5-(methoxymethyl)-1H-1,2,4-triazole
CID 61337738

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-3-[2-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]piperidine-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1S,3R)-3-[2-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]piperidine-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid (CID 122066980) is cis-(1S,3R)-3-[2-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]piperidine-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,3R)-3-[2-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]piperidine-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1S,3R)-3-[2-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]piperidine-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid is COCc1nc(C2CCCCN2C(=O)[C@@H]2[C@H](C(=O)O)C2(C)C)n[nH]1.
What is the InChIKey of cis-(1S,3R)-3-[2-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]piperidine-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is GJYZWYKUDHITQZ-CLGJWYQZSA-N. The full InChI is InChI=1S/C16H24N4O4/c1-16(2)11(12(16)15(22)23)14(21)20-7-5-4-6-9(20)13-17-10(8-24-3)18-19-13/h9,11-12H,4-8H2,1-3H3,(H,22,23)(H,17,18,19)/t9?,11-,12+/m0/s1.
What are the key properties of cis-(1S,3R)-3-[2-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]piperidine-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
cis-(1S,3R)-3-[2-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]piperidine-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 336.39 g/mol, XLogP of 1.36, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-3-[2-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]piperidine-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 122066980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).