1-[(5-chloro-1-methylimidazol-2-yl)methyl]-4-methylpiperidine-2-carboxylic acid

C12H18ClN3O2 — CID 114426766

IUPAC1-[(5-chloro-1-methylimidazol-2-yl)methyl]-4-methylpiperidine-2-carboxylic acid
SMILESCC1CCN(Cc2ncc(Cl)n2C)C(C(=O)O)C1
InChIInChI=1S/C12H18ClN3O2/c1-8-3-4-16(9(5-8)12(17)18)7-11-14-6-10(13)15(11)2/h6,8-9H,3-5,7H2,1-2H3,(H,17,18)
InChIKeyLRSAIEOOWMYJHW-UHFFFAOYSA-N
MW271.75 g/mol
LogP1.76
Rot. Bonds3

About 1-[(5-chloro-1-methylimidazol-2-yl)methyl]-4-methylpiperidine-2-carboxylic acid

1-[(5-chloro-1-methylimidazol-2-yl)methyl]-4-methylpiperidine-2-carboxylic acid (PubChem CID 114426766) has the molecular formula C12H18ClN3O2 and a molecular weight of 271.75 g/mol. Its IUPAC name is 1-[(5-chloro-1-methylimidazol-2-yl)methyl]-4-methylpiperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(5-chloro-1-methylimidazol-2-yl)methyl]-4-methylpiperidine-2-carboxylic acid
PubChem CID114426766
Molecular FormulaC12H18ClN3O2
Molecular Weight271.75 g/mol
Exact Mass271.11
IUPAC Name1-[(5-chloro-1-methylimidazol-2-yl)methyl]-4-methylpiperidine-2-carboxylic acid
SMILESCC1CCN(Cc2ncc(Cl)n2C)C(C(=O)O)C1
InChIInChI=1S/C12H18ClN3O2/c1-8-3-4-16(9(5-8)12(17)18)7-11-14-6-10(13)15(11)2/h6,8-9H,3-5,7H2,1-2H3,(H,17,18)
InChIKeyLRSAIEOOWMYJHW-UHFFFAOYSA-N
XLogP1.76
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.75
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3-chloro-4-pyridinyl)methyl]-4-methylpiperidine-2-carboxylic acid
CID 114426538
(2S,3aR,7aR)-1-[(5-chloro-1-methylimidazol-2-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 124833483
1-[(2,5-dimethylpyrazol-3-yl)methyl]-4-methylpiperidine-2-carboxylic acid
CID 114426481
1-[(2,5-dichlorophenyl)methyl]-4-methylpiperidine-2-carboxylic acid
CID 114426468
1-[(3,5-dimethylphenyl)methyl]-4-methylpiperidine-2-carboxylic acid
CID 114426307
4-methyl-1-propylpiperidine-2-carboxylic acid
CID 114426252
2-[1-[(5-chloro-1-methylimidazol-2-yl)methyl]piperidin-2-yl]cyclohexan-1-ol
CID 114339871
4-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]piperidine-2-carboxylic acid
CID 114426836
3-[(5-chloro-1-methylimidazol-2-yl)methylamino]cyclohexane-1-carboxylic acid
CID 55148655
1-[(3-ethyl-1-methylpyrazol-5-yl)methyl]-4-methylpiperidine-2-carboxylic acid
CID 114426545
1-(2-fluoroethyl)-4-methylpiperidine-2-carboxylic acid
CID 114426285
4-methyl-1-(thiophen-3-ylmethyl)piperidine-2-carboxylic acid
CID 114426332

Frequently Asked Questions

What is the IUPAC name of 1-[(5-chloro-1-methylimidazol-2-yl)methyl]-4-methylpiperidine-2-carboxylic acid?
The IUPAC name of 1-[(5-chloro-1-methylimidazol-2-yl)methyl]-4-methylpiperidine-2-carboxylic acid (CID 114426766) is 1-[(5-chloro-1-methylimidazol-2-yl)methyl]-4-methylpiperidine-2-carboxylic acid.
What is the SMILES notation for 1-[(5-chloro-1-methylimidazol-2-yl)methyl]-4-methylpiperidine-2-carboxylic acid?
The canonical SMILES for 1-[(5-chloro-1-methylimidazol-2-yl)methyl]-4-methylpiperidine-2-carboxylic acid is CC1CCN(Cc2ncc(Cl)n2C)C(C(=O)O)C1.
What is the InChIKey of 1-[(5-chloro-1-methylimidazol-2-yl)methyl]-4-methylpiperidine-2-carboxylic acid?
The InChIKey is LRSAIEOOWMYJHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3O2/c1-8-3-4-16(9(5-8)12(17)18)7-11-14-6-10(13)15(11)2/h6,8-9H,3-5,7H2,1-2H3,(H,17,18).
What are the key properties of 1-[(5-chloro-1-methylimidazol-2-yl)methyl]-4-methylpiperidine-2-carboxylic acid?
1-[(5-chloro-1-methylimidazol-2-yl)methyl]-4-methylpiperidine-2-carboxylic acid has a molecular weight of 271.75 g/mol, XLogP of 1.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chloro-1-methylimidazol-2-yl)methyl]-4-methylpiperidine-2-carboxylic acid is sourced from PubChem (CID 114426766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).