1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid

C17H29N3O3 — CID 72904377

IUPAC1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid
SMILESCOCCC1(C(=O)O)CCCN(Cc2cc(C(C)(C)C)n[nH]2)C1
InChIInChI=1S/C17H29N3O3/c1-16(2,3)14-10-13(18-19-14)11-20-8-5-6-17(12-20,15(21)22)7-9-23-4/h10H,5-9,11-12H2,1-4H3,(H,18,19)(H,21,22)
InChIKeyHPRLPJAEMUUFFH-UHFFFAOYSA-N
MW323.44 g/mol
LogP2.41
Rot. Bonds6

About 1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid

1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid (PubChem CID 72904377) has the molecular formula C17H29N3O3 and a molecular weight of 323.44 g/mol. Its IUPAC name is 1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid
PubChem CID72904377
Molecular FormulaC17H29N3O3
Molecular Weight323.44 g/mol
Exact Mass323.22
IUPAC Name1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid
SMILESCOCCC1(C(=O)O)CCCN(Cc2cc(C(C)(C)C)n[nH]2)C1
InChIInChI=1S/C17H29N3O3/c1-16(2,3)14-10-13(18-19-14)11-20-8-5-6-17(12-20,15(21)22)7-9-23-4/h10H,5-9,11-12H2,1-4H3,(H,18,19)(H,21,22)
InChIKeyHPRLPJAEMUUFFH-UHFFFAOYSA-N
XLogP2.41
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-3-(cyclopropylmethyl)piperidine-3-carboxylic acid
CID 97133834
(3S)-1-[(3-ethyl-1H-pyrazol-5-yl)methyl]-3-(3-methoxypropyl)piperidine-3-carboxylic acid
CID 97117561
3-(2-methoxyethyl)-1-(pyridin-4-ylmethyl)piperidine-3-carboxylic acid
CID 72881029
(3R)-3-(2-methoxyethyl)-1-[(4-methoxy-2-pyridinyl)methyl]piperidine-3-carboxylic acid
CID 97146296
(3R)-1-[[2-(cyclopentylmethyl)-1H-imidazol-5-yl]methyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid
CID 97123160
ethyl (3R)-3-(2-methoxyethyl)-1-[[3-(2-methylpropyl)-1H-pyrazol-5-yl]methyl]piperidine-3-carboxylate
CID 42520187
(3R)-3-(2-methoxyethyl)-1-(1,3-thiazol-2-ylmethyl)piperidine-3-carboxylic acid
CID 97115195
(3S)-1-[(2-fluoro-5-methylphenyl)methyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid
CID 97148386
1-[(3-chloro-5-fluorophenyl)methyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid
CID 72865415
(3R)-1-[(3-chloro-5-fluorophenyl)methyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid
CID 97121145
3-(2-methoxyethyl)-1-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]piperidine-3-carboxylic acid
CID 72847501
3-(2-methoxyethyl)-1-[(5-propylfuran-2-yl)methyl]piperidine-3-carboxylic acid
CID 72934146

Frequently Asked Questions

What is the IUPAC name of 1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid?
The IUPAC name of 1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid (CID 72904377) is 1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid?
The canonical SMILES for 1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid is COCCC1(C(=O)O)CCCN(Cc2cc(C(C)(C)C)n[nH]2)C1.
What is the InChIKey of 1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid?
The InChIKey is HPRLPJAEMUUFFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O3/c1-16(2,3)14-10-13(18-19-14)11-20-8-5-6-17(12-20,15(21)22)7-9-23-4/h10H,5-9,11-12H2,1-4H3,(H,18,19)(H,21,22).
What are the key properties of 1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid?
1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid has a molecular weight of 323.44 g/mol, XLogP of 2.41, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 72904377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).