3-[[(3S,4S)-3-(hydroxymethyl)-4-phenylpiperidin-1-yl]methyl]thiophene-2-carboxylic acid

C18H21NO3S — CID 136583640

IUPAC3-[[(3S,4S)-3-(hydroxymethyl)-4-phenylpiperidin-1-yl]methyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1sccc1CN1CC[C@H](c2ccccc2)[C@H](CO)C1
InChIInChI=1S/C18H21NO3S/c20-12-15-11-19(10-14-7-9-23-17(14)18(21)22)8-6-16(15)13-4-2-1-3-5-13/h1-5,7,9,15-16,20H,6,8,10-12H2,(H,21,22)/t15-,16+/m0/s1
InChIKeyGGADOJYBOBIWLJ-JKSUJKDBSA-N
MW331.44 g/mol
LogP3.04
Rot. Bonds5

About 3-[[(3S,4S)-3-(hydroxymethyl)-4-phenylpiperidin-1-yl]methyl]thiophene-2-carboxylic acid

3-[[(3S,4S)-3-(hydroxymethyl)-4-phenylpiperidin-1-yl]methyl]thiophene-2-carboxylic acid (PubChem CID 136583640) has the molecular formula C18H21NO3S and a molecular weight of 331.44 g/mol. Its IUPAC name is 3-[[(3S,4S)-3-(hydroxymethyl)-4-phenylpiperidin-1-yl]methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[[(3S,4S)-3-(hydroxymethyl)-4-phenylpiperidin-1-yl]methyl]thiophene-2-carboxylic acid
PubChem CID136583640
Molecular FormulaC18H21NO3S
Molecular Weight331.44 g/mol
Exact Mass331.12
IUPAC Name3-[[(3S,4S)-3-(hydroxymethyl)-4-phenylpiperidin-1-yl]methyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1sccc1CN1CC[C@H](c2ccccc2)[C@H](CO)C1
InChIInChI=1S/C18H21NO3S/c20-12-15-11-19(10-14-7-9-23-17(14)18(21)22)8-6-16(15)13-4-2-1-3-5-13/h1-5,7,9,15-16,20H,6,8,10-12H2,(H,21,22)/t15-,16+/m0/s1
InChIKeyGGADOJYBOBIWLJ-JKSUJKDBSA-N
XLogP3.04
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[(3S,4S)-3-(hydroxymethyl)-4-phenylpiperidin-1-yl]methyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-[[(3S,4S)-3-(hydroxymethyl)-4-phenylpiperidin-1-yl]methyl]thiophene-2-carboxylic acid (CID 136583640) is 3-[[(3S,4S)-3-(hydroxymethyl)-4-phenylpiperidin-1-yl]methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[[(3S,4S)-3-(hydroxymethyl)-4-phenylpiperidin-1-yl]methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[[(3S,4S)-3-(hydroxymethyl)-4-phenylpiperidin-1-yl]methyl]thiophene-2-carboxylic acid is O=C(O)c1sccc1CN1CC[C@H](c2ccccc2)[C@H](CO)C1.
What is the InChIKey of 3-[[(3S,4S)-3-(hydroxymethyl)-4-phenylpiperidin-1-yl]methyl]thiophene-2-carboxylic acid?
The InChIKey is GGADOJYBOBIWLJ-JKSUJKDBSA-N. The full InChI is InChI=1S/C18H21NO3S/c20-12-15-11-19(10-14-7-9-23-17(14)18(21)22)8-6-16(15)13-4-2-1-3-5-13/h1-5,7,9,15-16,20H,6,8,10-12H2,(H,21,22)/t15-,16+/m0/s1.
What are the key properties of 3-[[(3S,4S)-3-(hydroxymethyl)-4-phenylpiperidin-1-yl]methyl]thiophene-2-carboxylic acid?
3-[[(3S,4S)-3-(hydroxymethyl)-4-phenylpiperidin-1-yl]methyl]thiophene-2-carboxylic acid has a molecular weight of 331.44 g/mol, XLogP of 3.04, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3S,4S)-3-(hydroxymethyl)-4-phenylpiperidin-1-yl]methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 136583640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).