2-[[(3R,4S)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]methyl]benzoic acid

C18H21NO3S — CID 164633299

IUPAC2-[[(3R,4S)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]methyl]benzoic acid
SMILESCc1ccsc1[C@H]1CCN(Cc2ccccc2C(=O)O)C[C@@H]1O
InChIInChI=1S/C18H21NO3S/c1-12-7-9-23-17(12)15-6-8-19(11-16(15)20)10-13-4-2-3-5-14(13)18(21)22/h2-5,7,9,15-16,20H,6,8,10-11H2,1H3,(H,21,22)/t15-,16-/m0/s1
InChIKeyMWCSNVZFXZKGQU-HOTGVXAUSA-N
MW331.44 g/mol
LogP3.11
Rot. Bonds4

About 2-[[(3R,4S)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]methyl]benzoic acid

2-[[(3R,4S)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]methyl]benzoic acid (PubChem CID 164633299) has the molecular formula C18H21NO3S and a molecular weight of 331.44 g/mol. Its IUPAC name is 2-[[(3R,4S)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name2-[[(3R,4S)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]methyl]benzoic acid
PubChem CID164633299
Molecular FormulaC18H21NO3S
Molecular Weight331.44 g/mol
Exact Mass331.12
IUPAC Name2-[[(3R,4S)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]methyl]benzoic acid
SMILESCc1ccsc1[C@H]1CCN(Cc2ccccc2C(=O)O)C[C@@H]1O
InChIInChI=1S/C18H21NO3S/c1-12-7-9-23-17(12)15-6-8-19(11-16(15)20)10-13-4-2-3-5-14(13)18(21)22/h2-5,7,9,15-16,20H,6,8,10-11H2,1H3,(H,21,22)/t15-,16-/m0/s1
InChIKeyMWCSNVZFXZKGQU-HOTGVXAUSA-N
XLogP3.11
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[[(3R,4S)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]methyl]benzoic acid with MolForge

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Related Compounds

4-{[[1-(Hydroxymethyl)propyl](3-thienylmethyl)amino]methyl}benzoic acid
CID 46982877
2-{[[1-(Hydroxymethyl)propyl](3-thienylmethyl)amino]methyl}benzoic acid
CID 46993252
[4-[2-(3-Fluorophenyl)-2-hydroxyethyl]piperazin-1-yl]-thiophen-3-ylmethanone
CID 56815066
[4-[2-(4-Fluorophenyl)-2-hydroxyethyl]piperazin-1-yl]-(5-methylthiophen-2-yl)methanone
CID 56816674
5-[(3-ethoxycarbonyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]thiophene-2-carboxylic acid
CID 70694137
3-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-3H-2-benzofuran-1-one
CID 168271078
3-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-3H-2-benzofuran-1-one
CID 168283330
[3-[(2-Methylphenyl)methoxy]piperidin-1-yl]-thiophen-2-ylmethanone
CID 46028801
(2-Ethylsulfanylphenyl)-[4-(2-hydroxy-2-thiophen-2-ylethyl)piperazin-1-yl]methanone
CID 49669909
[4-(2-Hydroxy-2-thiophen-2-ylethyl)piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 49669898
(4-Fluorophenyl)(4-(2-hydroxy-2-(thiophen-2-yl)ethyl)piperazin-1-yl)methanone
CID 71782978
3-[[(3S,4S)-3-(hydroxymethyl)-4-phenylpiperidin-1-yl]methyl]thiophene-2-carboxylic acid
CID 136583640

Frequently Asked Questions

What is the IUPAC name of 2-[[(3R,4S)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]methyl]benzoic acid?
The IUPAC name of 2-[[(3R,4S)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]methyl]benzoic acid (CID 164633299) is 2-[[(3R,4S)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 2-[[(3R,4S)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]methyl]benzoic acid?
The canonical SMILES for 2-[[(3R,4S)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]methyl]benzoic acid is Cc1ccsc1[C@H]1CCN(Cc2ccccc2C(=O)O)C[C@@H]1O.
What is the InChIKey of 2-[[(3R,4S)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]methyl]benzoic acid?
The InChIKey is MWCSNVZFXZKGQU-HOTGVXAUSA-N. The full InChI is InChI=1S/C18H21NO3S/c1-12-7-9-23-17(12)15-6-8-19(11-16(15)20)10-13-4-2-3-5-14(13)18(21)22/h2-5,7,9,15-16,20H,6,8,10-11H2,1H3,(H,21,22)/t15-,16-/m0/s1.
What are the key properties of 2-[[(3R,4S)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]methyl]benzoic acid?
2-[[(3R,4S)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]methyl]benzoic acid has a molecular weight of 331.44 g/mol, XLogP of 3.11, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3R,4S)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 164633299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).