5-[(2-methylpiperidin-1-yl)methyl]furan-2-carboxylic acid;hydrochloride

C12H18ClNO3 — CID 171134030

IUPAC5-[(2-methylpiperidin-1-yl)methyl]furan-2-carboxylic acid;hydrochloride
SMILESCC1CCCCN1Cc1ccc(C(=O)O)o1.Cl
InChIInChI=1S/C12H17NO3.ClH/c1-9-4-2-3-7-13(9)8-10-5-6-11(16-10)12(14)15;/h5-6,9H,2-4,7-8H2,1H3,(H,14,15);1H
InChIKeyDATFFPRJABFLRY-UHFFFAOYSA-N
MW259.73 g/mol
LogP2.77
Rot. Bonds3

About 5-[(2-methylpiperidin-1-yl)methyl]furan-2-carboxylic acid;hydrochloride

5-[(2-methylpiperidin-1-yl)methyl]furan-2-carboxylic acid;hydrochloride (PubChem CID 171134030) has the molecular formula C12H18ClNO3 and a molecular weight of 259.73 g/mol. Its IUPAC name is 5-[(2-methylpiperidin-1-yl)methyl]furan-2-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name5-[(2-methylpiperidin-1-yl)methyl]furan-2-carboxylic acid;hydrochloride
PubChem CID171134030
Molecular FormulaC12H18ClNO3
Molecular Weight259.73 g/mol
Exact Mass259.10
IUPAC Name5-[(2-methylpiperidin-1-yl)methyl]furan-2-carboxylic acid;hydrochloride
SMILESCC1CCCCN1Cc1ccc(C(=O)O)o1.Cl
InChIInChI=1S/C12H17NO3.ClH/c1-9-4-2-3-7-13(9)8-10-5-6-11(16-10)12(14)15;/h5-6,9H,2-4,7-8H2,1H3,(H,14,15);1H
InChIKeyDATFFPRJABFLRY-UHFFFAOYSA-N
XLogP2.77
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.73
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[[(2R)-2-methylpiperidin-1-yl]methyl]furan-2-carboxylic acid
CID 42233591
[5-[(2-methylpyrrolidin-1-yl)methyl]furan-2-yl]methanol
CID 115882863
5-[[2-(aminomethyl)pyrrolidin-1-yl]methyl]furan-2-carboxylic acid
CID 115312700
2-methyl-1-[(5-methylfuran-2-yl)methyl]pyrrolidine
CID 130718603
N-[[5-[(2-methylpiperidin-1-yl)methyl]furan-2-yl]methyl]propan-1-amine
CID 55070016
5-[(2-methylpiperidin-1-yl)methyl]-1,2-oxazole-3-carboxylic acid
CID 61397908
5-(cyclopropylmethyl)furan-2-carboxylic acid
CID 83815892
oxalic acid;5-(piperidin-1-ylmethyl)furan-2-carboxylic acid
CID 45156284
1-[(4-iodophenyl)methyl]-2-methylpiperidine
CID 65477935
3-chloro-4-[(2-methylpiperidin-1-yl)methyl]benzoic acid;hydrochloride
CID 166594028
5-[(5-ethyl-2-methylmorpholin-4-yl)methyl]furan-2-carboxylic acid
CID 61423944
4-[[(2R)-2-methylpiperidin-1-yl]methyl]benzenethiol
CID 97294059

Frequently Asked Questions

What is the IUPAC name of 5-[(2-methylpiperidin-1-yl)methyl]furan-2-carboxylic acid;hydrochloride?
The IUPAC name of 5-[(2-methylpiperidin-1-yl)methyl]furan-2-carboxylic acid;hydrochloride (CID 171134030) is 5-[(2-methylpiperidin-1-yl)methyl]furan-2-carboxylic acid;hydrochloride.
What is the SMILES notation for 5-[(2-methylpiperidin-1-yl)methyl]furan-2-carboxylic acid;hydrochloride?
The canonical SMILES for 5-[(2-methylpiperidin-1-yl)methyl]furan-2-carboxylic acid;hydrochloride is CC1CCCCN1Cc1ccc(C(=O)O)o1.Cl.
What is the InChIKey of 5-[(2-methylpiperidin-1-yl)methyl]furan-2-carboxylic acid;hydrochloride?
The InChIKey is DATFFPRJABFLRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3.ClH/c1-9-4-2-3-7-13(9)8-10-5-6-11(16-10)12(14)15;/h5-6,9H,2-4,7-8H2,1H3,(H,14,15);1H.
What are the key properties of 5-[(2-methylpiperidin-1-yl)methyl]furan-2-carboxylic acid;hydrochloride?
5-[(2-methylpiperidin-1-yl)methyl]furan-2-carboxylic acid;hydrochloride has a molecular weight of 259.73 g/mol, XLogP of 2.77, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-methylpiperidin-1-yl)methyl]furan-2-carboxylic acid;hydrochloride is sourced from PubChem (CID 171134030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).