1-[(1-methylimidazol-2-yl)methyl]piperidine-4-carboxylic acid

C11H17N3O2 — CID 42961844

IUPAC1-[(1-methylimidazol-2-yl)methyl]piperidine-4-carboxylic acid
SMILESCn1ccnc1CN1CCC(C(=O)O)CC1
InChIInChI=1S/C11H17N3O2/c1-13-7-4-12-10(13)8-14-5-2-9(3-6-14)11(15)16/h4,7,9H,2-3,5-6,8H2,1H3,(H,15,16)
InChIKeyCFMOKBUCAUKLKX-UHFFFAOYSA-N
MW223.28 g/mol
LogP0.72
Rot. Bonds3

About 1-[(1-methylimidazol-2-yl)methyl]piperidine-4-carboxylic acid

1-[(1-methylimidazol-2-yl)methyl]piperidine-4-carboxylic acid (PubChem CID 42961844) has the molecular formula C11H17N3O2 and a molecular weight of 223.28 g/mol. Its IUPAC name is 1-[(1-methylimidazol-2-yl)methyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(1-methylimidazol-2-yl)methyl]piperidine-4-carboxylic acid
PubChem CID42961844
Molecular FormulaC11H17N3O2
Molecular Weight223.28 g/mol
Exact Mass223.13
IUPAC Name1-[(1-methylimidazol-2-yl)methyl]piperidine-4-carboxylic acid
SMILESCn1ccnc1CN1CCC(C(=O)O)CC1
InChIInChI=1S/C11H17N3O2/c1-13-7-4-12-10(13)8-14-5-2-9(3-6-14)11(15)16/h4,7,9H,2-3,5-6,8H2,1H3,(H,15,16)
InChIKeyCFMOKBUCAUKLKX-UHFFFAOYSA-N
XLogP0.72
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.28
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

9-methyl-2-[(1-methylimidazol-2-yl)methyl]-1,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepine-7-carboxylic acid
CID 131658712
N-methyl-1-[(1-methylimidazol-2-yl)methyl]piperidin-4-amine
CID 63295696
[(3S)-1-[1-[(1-methylimidazol-2-yl)methyl]piperidin-4-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 95549340
(4-benzylsulfonylpiperazin-1-yl)-[1-[(1-methylimidazol-2-yl)methyl]piperidin-4-yl]methanone
CID 112838699
2-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]-1-piperidin-1-ylethanone
CID 56885339
[1-[(1-methylimidazol-2-yl)methyl]piperidin-4-yl]-(3-methyl-3-phenylpiperidin-1-yl)methanone
CID 126780167
(4-methoxyphenyl)-[1-[1-[(1-methylimidazol-2-yl)methyl]piperidine-4-carbonyl]piperidin-4-yl]methanone
CID 112840004
1-[(4aS,9aS)-7-[(1-methylimidazol-2-yl)methyl]-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-4-yl]ethanone
CID 97403336
N-methyl-1-[(1-methylimidazol-2-yl)methyl]piperidine-3-carboxamide
CID 110258642
2-[3-[(1-methylimidazol-2-yl)methyl]-3-azaspiro[5.5]undecan-9-yl]-1-pyrrolidin-1-ylethanone
CID 97451310
2-methyl-2-[1-[(1-methylimidazol-2-yl)methyl]piperidin-3-yl]propanoic acid
CID 83197847
N-[(3S)-1-benzylpyrrolidin-3-yl]-4-[(1-methylimidazol-2-yl)methyl]piperazine-1-carboxamide
CID 122569694

Frequently Asked Questions

What is the IUPAC name of 1-[(1-methylimidazol-2-yl)methyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[(1-methylimidazol-2-yl)methyl]piperidine-4-carboxylic acid (CID 42961844) is 1-[(1-methylimidazol-2-yl)methyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(1-methylimidazol-2-yl)methyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[(1-methylimidazol-2-yl)methyl]piperidine-4-carboxylic acid is Cn1ccnc1CN1CCC(C(=O)O)CC1.
What is the InChIKey of 1-[(1-methylimidazol-2-yl)methyl]piperidine-4-carboxylic acid?
The InChIKey is CFMOKBUCAUKLKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O2/c1-13-7-4-12-10(13)8-14-5-2-9(3-6-14)11(15)16/h4,7,9H,2-3,5-6,8H2,1H3,(H,15,16).
What are the key properties of 1-[(1-methylimidazol-2-yl)methyl]piperidine-4-carboxylic acid?
1-[(1-methylimidazol-2-yl)methyl]piperidine-4-carboxylic acid has a molecular weight of 223.28 g/mol, XLogP of 0.72, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-methylimidazol-2-yl)methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 42961844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).