1-[[2-(cyclopentylmethyl)-1H-imidazol-5-yl]methyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid

C19H31N3O3 — CID 72869399

IUPAC1-[[2-(cyclopentylmethyl)-1H-imidazol-5-yl]methyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid
SMILESCOCCC1(C(=O)O)CCCN(Cc2cnc(CC3CCCC3)[nH]2)C1
InChIInChI=1S/C19H31N3O3/c1-25-10-8-19(18(23)24)7-4-9-22(14-19)13-16-12-20-17(21-16)11-15-5-2-3-6-15/h12,15H,2-11,13-14H2,1H3,(H,20,21)(H,23,24)
InChIKeyXUFWILMBGRNEJM-UHFFFAOYSA-N
MW349.48 g/mol
LogP2.85
Rot. Bonds8

About 1-[[2-(cyclopentylmethyl)-1H-imidazol-5-yl]methyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid

1-[[2-(cyclopentylmethyl)-1H-imidazol-5-yl]methyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid (PubChem CID 72869399) has the molecular formula C19H31N3O3 and a molecular weight of 349.48 g/mol. Its IUPAC name is 1-[[2-(cyclopentylmethyl)-1H-imidazol-5-yl]methyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[2-(cyclopentylmethyl)-1H-imidazol-5-yl]methyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid
PubChem CID72869399
Molecular FormulaC19H31N3O3
Molecular Weight349.48 g/mol
Exact Mass349.24
IUPAC Name1-[[2-(cyclopentylmethyl)-1H-imidazol-5-yl]methyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid
SMILESCOCCC1(C(=O)O)CCCN(Cc2cnc(CC3CCCC3)[nH]2)C1
InChIInChI=1S/C19H31N3O3/c1-25-10-8-19(18(23)24)7-4-9-22(14-19)13-16-12-20-17(21-16)11-15-5-2-3-6-15/h12,15H,2-11,13-14H2,1H3,(H,20,21)(H,23,24)
InChIKeyXUFWILMBGRNEJM-UHFFFAOYSA-N
XLogP2.85
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 1-[(2-butyl-1H-imidazol-4-yl)methyl]-4-(tetrahydro-2H-pyran-2-ylmethyl)-4-piperidinecarboxylate
CID 16189139
7-{[2-(Cyclopentylmethyl)-1H-imidazol-4-YL]methyl}-2-oxa-7-azaspiro[4.5]decane
CID 72892323
(3S*,4S*)-1-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}-4-propyl-3-pyrrolidinecarboxylic acid
CID 72916874
8-{[2-(Cyclopentylmethyl)-1H-imidazol-4-YL]methyl}-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
CID 72879589
cyclopentyl-[(5R)-5-(hydroxymethyl)-9-[(2-methyl-1H-imidazol-5-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methanone
CID 97939290
ethyl 1-[(2-butyl-1H-imidazol-5-yl)methyl]-4-(cyclopropylmethyl)piperidine-4-carboxylate
CID 42511158
ethyl 1-[(2-butyl-1H-imidazol-5-yl)methyl]-4-[[(2S)-oxan-2-yl]methyl]piperidine-4-carboxylate
CID 26880952
ethyl 1-[(2-butyl-1H-imidazol-5-yl)methyl]-4-[[(2R)-oxan-2-yl]methyl]piperidine-4-carboxylate
CID 26880954
2-[(2-butyl-1H-imidazol-5-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 56895021
1-(1H-imidazol-5-ylmethylcarbamoyl)-3-methylpiperidine-3-carboxylic acid
CID 65679079
1-(1H-imidazol-5-ylmethylcarbamoyl)-3-propylpiperidine-3-carboxylic acid
CID 65679282
3-ethyl-1-(1H-imidazol-5-ylmethylcarbamoyl)piperidine-3-carboxylic acid
CID 65679285

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(cyclopentylmethyl)-1H-imidazol-5-yl]methyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid?
The IUPAC name of 1-[[2-(cyclopentylmethyl)-1H-imidazol-5-yl]methyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid (CID 72869399) is 1-[[2-(cyclopentylmethyl)-1H-imidazol-5-yl]methyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[[2-(cyclopentylmethyl)-1H-imidazol-5-yl]methyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid?
The canonical SMILES for 1-[[2-(cyclopentylmethyl)-1H-imidazol-5-yl]methyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid is COCCC1(C(=O)O)CCCN(Cc2cnc(CC3CCCC3)[nH]2)C1.
What is the InChIKey of 1-[[2-(cyclopentylmethyl)-1H-imidazol-5-yl]methyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid?
The InChIKey is XUFWILMBGRNEJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O3/c1-25-10-8-19(18(23)24)7-4-9-22(14-19)13-16-12-20-17(21-16)11-15-5-2-3-6-15/h12,15H,2-11,13-14H2,1H3,(H,20,21)(H,23,24).
What are the key properties of 1-[[2-(cyclopentylmethyl)-1H-imidazol-5-yl]methyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid?
1-[[2-(cyclopentylmethyl)-1H-imidazol-5-yl]methyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid has a molecular weight of 349.48 g/mol, XLogP of 2.85, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(cyclopentylmethyl)-1H-imidazol-5-yl]methyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 72869399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).