5-[(4-hydroxy-3-methylpiperidin-1-yl)methyl]thiophene-2-carboxylic acid

C12H17NO3S — CID 114679118

IUPAC5-[(4-hydroxy-3-methylpiperidin-1-yl)methyl]thiophene-2-carboxylic acid
SMILESCC1CN(Cc2ccc(C(=O)O)s2)CCC1O
InChIInChI=1S/C12H17NO3S/c1-8-6-13(5-4-10(8)14)7-9-2-3-11(17-9)12(15)16/h2-3,8,10,14H,4-7H2,1H3,(H,15,16)
InChIKeyTVDQPSSEXMGNPP-UHFFFAOYSA-N
MW255.34 g/mol
LogP1.65
Rot. Bonds3

About 5-[(4-hydroxy-3-methylpiperidin-1-yl)methyl]thiophene-2-carboxylic acid

5-[(4-hydroxy-3-methylpiperidin-1-yl)methyl]thiophene-2-carboxylic acid (PubChem CID 114679118) has the molecular formula C12H17NO3S and a molecular weight of 255.34 g/mol. Its IUPAC name is 5-[(4-hydroxy-3-methylpiperidin-1-yl)methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[(4-hydroxy-3-methylpiperidin-1-yl)methyl]thiophene-2-carboxylic acid
PubChem CID114679118
Molecular FormulaC12H17NO3S
Molecular Weight255.34 g/mol
Exact Mass255.09
IUPAC Name5-[(4-hydroxy-3-methylpiperidin-1-yl)methyl]thiophene-2-carboxylic acid
SMILESCC1CN(Cc2ccc(C(=O)O)s2)CCC1O
InChIInChI=1S/C12H17NO3S/c1-8-6-13(5-4-10(8)14)7-9-2-3-11(17-9)12(15)16/h2-3,8,10,14H,4-7H2,1H3,(H,15,16)
InChIKeyTVDQPSSEXMGNPP-UHFFFAOYSA-N
XLogP1.65
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-[[(3R)-3-methylpiperidin-1-yl]methyl]thiophene-2-carboxylic acid
CID 51861568
5-[[(3S)-3-methylpiperidin-1-yl]methyl]thiophene-2-carboxylic acid
CID 51861570
5-[(4-piperidin-1-ylpiperidin-1-yl)methyl]thiophene-2-carboxylic acid
CID 63378027
5-[[4-(2-amino-2-oxoethyl)piperidin-1-yl]methyl]thiophene-2-carboxylic acid
CID 63377926
2-[4-[(4-hydroxy-3-methylpiperidin-1-yl)methyl]phenyl]acetic acid
CID 105346215
5-(1,3-dihydroisoindol-2-ylmethyl)thiophene-2-carboxylic acid
CID 63378241
3-[(4-hydroxy-3-methylpiperidin-1-yl)methyl]-1-benzothiophene-2-carboxylic acid
CID 114679074
5-[(1-oxo-1,4-thiazinan-4-yl)methyl]thiophene-2-carboxylic acid
CID 63378316
5-[(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]thiophene-2-carboxylic acid
CID 79180736
2-[(3S,4S)-4-hydroxy-3-methylpiperidin-1-yl]acetic acid
CID 129381021
2-[(3S,4R)-4-hydroxy-3-methylpiperidin-1-yl]acetic acid
CID 129445651
5-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]thiophene-2-carboxylic acid
CID 63377774

Frequently Asked Questions

What is the IUPAC name of 5-[(4-hydroxy-3-methylpiperidin-1-yl)methyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[(4-hydroxy-3-methylpiperidin-1-yl)methyl]thiophene-2-carboxylic acid (CID 114679118) is 5-[(4-hydroxy-3-methylpiperidin-1-yl)methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[(4-hydroxy-3-methylpiperidin-1-yl)methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[(4-hydroxy-3-methylpiperidin-1-yl)methyl]thiophene-2-carboxylic acid is CC1CN(Cc2ccc(C(=O)O)s2)CCC1O.
What is the InChIKey of 5-[(4-hydroxy-3-methylpiperidin-1-yl)methyl]thiophene-2-carboxylic acid?
The InChIKey is TVDQPSSEXMGNPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3S/c1-8-6-13(5-4-10(8)14)7-9-2-3-11(17-9)12(15)16/h2-3,8,10,14H,4-7H2,1H3,(H,15,16).
What are the key properties of 5-[(4-hydroxy-3-methylpiperidin-1-yl)methyl]thiophene-2-carboxylic acid?
5-[(4-hydroxy-3-methylpiperidin-1-yl)methyl]thiophene-2-carboxylic acid has a molecular weight of 255.34 g/mol, XLogP of 1.65, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-hydroxy-3-methylpiperidin-1-yl)methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 114679118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).