1-[(5-methyl-1H-imidazol-4-yl)methyl]-4-(oxan-2-ylmethyl)piperidine-4-carboxylic acid

C17H27N3O3 — CID 56867805

IUPAC1-[(5-methyl-1H-imidazol-4-yl)methyl]-4-(oxan-2-ylmethyl)piperidine-4-carboxylic acid
SMILESCc1[nH]cnc1CN1CCC(CC2CCCCO2)(C(=O)O)CC1
InChIInChI=1S/C17H27N3O3/c1-13-15(19-12-18-13)11-20-7-5-17(6-8-20,16(21)22)10-14-4-2-3-9-23-14/h12,14H,2-11H2,1H3,(H,18,19)(H,21,22)
InChIKeyICXHZLDODXNUIX-UHFFFAOYSA-N
MW321.42 g/mol
LogP2.34
Rot. Bonds5

About 1-[(5-methyl-1H-imidazol-4-yl)methyl]-4-(oxan-2-ylmethyl)piperidine-4-carboxylic acid

1-[(5-methyl-1H-imidazol-4-yl)methyl]-4-(oxan-2-ylmethyl)piperidine-4-carboxylic acid (PubChem CID 56867805) has the molecular formula C17H27N3O3 and a molecular weight of 321.42 g/mol. Its IUPAC name is 1-[(5-methyl-1H-imidazol-4-yl)methyl]-4-(oxan-2-ylmethyl)piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(5-methyl-1H-imidazol-4-yl)methyl]-4-(oxan-2-ylmethyl)piperidine-4-carboxylic acid
PubChem CID56867805
Molecular FormulaC17H27N3O3
Molecular Weight321.42 g/mol
Exact Mass321.21
IUPAC Name1-[(5-methyl-1H-imidazol-4-yl)methyl]-4-(oxan-2-ylmethyl)piperidine-4-carboxylic acid
SMILESCc1[nH]cnc1CN1CCC(CC2CCCCO2)(C(=O)O)CC1
InChIInChI=1S/C17H27N3O3/c1-13-15(19-12-18-13)11-20-7-5-17(6-8-20,16(21)22)10-14-4-2-3-9-23-14/h12,14H,2-11H2,1H3,(H,18,19)(H,21,22)
InChIKeyICXHZLDODXNUIX-UHFFFAOYSA-N
XLogP2.34
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1,4-bis[(5-methyl-1H-imidazol-4-yl)methyl]-1,4-diazepane
CID 101485956
ethyl 4-[[(2R)-oxan-2-yl]methyl]-1-(2-phenylethyl)piperidine-4-carboxylate
CID 25447850
4-(oxan-2-ylmethyl)-1-thieno[3,2-d]pyrimidin-4-ylpiperidine-4-carboxylic acid
CID 56872373
ethyl 1-(1H-indol-2-ylmethyl)-4-[[(2R)-oxan-2-yl]methyl]piperidine-4-carboxylate
CID 25299071
1-(6-amino-1H-pyrazolo[5,4-d]pyrimidin-4-yl)-4-[[(2R)-oxan-2-yl]methyl]piperidine-4-carboxylic acid
CID 95463470
1-(8-chloroquinolin-2-yl)-4-[[(2R)-oxan-2-yl]methyl]piperidine-4-carboxylic acid
CID 95557663
2-ethyl-1-[9-[(5-methyl-1H-imidazol-4-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]butan-1-one
CID 56891421
2-[5-[1-[(5-methyl-1H-imidazol-4-yl)methyl]piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 119062506
(4R)-2-cyclopropyl-9-[(5-methyl-1H-imidazol-4-yl)methyl]-4-phenyl-2,9-diazaspiro[5.5]undecane
CID 97208828
ethyl 4-[[(2R)-oxan-2-yl]methyl]-1-(phenylcarbamoyl)piperidine-4-carboxylate
CID 42117656
5-[1-[(5-methyl-1H-imidazol-4-yl)methyl]piperidin-3-yl]-3-phenyl-1,2,4-oxadiazole
CID 50973299
(3S)-8-[(5-methyl-1H-imidazol-4-yl)methyl]-N-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decan-3-amine
CID 97490555

Frequently Asked Questions

What is the IUPAC name of 1-[(5-methyl-1H-imidazol-4-yl)methyl]-4-(oxan-2-ylmethyl)piperidine-4-carboxylic acid?
The IUPAC name of 1-[(5-methyl-1H-imidazol-4-yl)methyl]-4-(oxan-2-ylmethyl)piperidine-4-carboxylic acid (CID 56867805) is 1-[(5-methyl-1H-imidazol-4-yl)methyl]-4-(oxan-2-ylmethyl)piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(5-methyl-1H-imidazol-4-yl)methyl]-4-(oxan-2-ylmethyl)piperidine-4-carboxylic acid?
The canonical SMILES for 1-[(5-methyl-1H-imidazol-4-yl)methyl]-4-(oxan-2-ylmethyl)piperidine-4-carboxylic acid is Cc1[nH]cnc1CN1CCC(CC2CCCCO2)(C(=O)O)CC1.
What is the InChIKey of 1-[(5-methyl-1H-imidazol-4-yl)methyl]-4-(oxan-2-ylmethyl)piperidine-4-carboxylic acid?
The InChIKey is ICXHZLDODXNUIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O3/c1-13-15(19-12-18-13)11-20-7-5-17(6-8-20,16(21)22)10-14-4-2-3-9-23-14/h12,14H,2-11H2,1H3,(H,18,19)(H,21,22).
What are the key properties of 1-[(5-methyl-1H-imidazol-4-yl)methyl]-4-(oxan-2-ylmethyl)piperidine-4-carboxylic acid?
1-[(5-methyl-1H-imidazol-4-yl)methyl]-4-(oxan-2-ylmethyl)piperidine-4-carboxylic acid has a molecular weight of 321.42 g/mol, XLogP of 2.34, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-methyl-1H-imidazol-4-yl)methyl]-4-(oxan-2-ylmethyl)piperidine-4-carboxylic acid is sourced from PubChem (CID 56867805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).