4-chloro-3-[[(3S,4R)-3-(hydroxymethyl)-4-thiophen-3-ylpyrrolidin-1-yl]methyl]benzoic acid

C17H18ClNO3S — CID 136583602

IUPAC4-chloro-3-[[(3S,4R)-3-(hydroxymethyl)-4-thiophen-3-ylpyrrolidin-1-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(Cl)c(CN2C[C@@H](CO)[C@H](c3ccsc3)C2)c1
InChIInChI=1S/C17H18ClNO3S/c18-16-2-1-11(17(21)22)5-13(16)6-19-7-14(9-20)15(8-19)12-3-4-23-10-12/h1-5,10,14-15,20H,6-9H2,(H,21,22)/t14-,15-/m0/s1
InChIKeyTUYYZSJIEAXYQR-GJZGRUSLSA-N
MW351.86 g/mol
LogP3.31
Rot. Bonds5

About 4-chloro-3-[[(3S,4R)-3-(hydroxymethyl)-4-thiophen-3-ylpyrrolidin-1-yl]methyl]benzoic acid

4-chloro-3-[[(3S,4R)-3-(hydroxymethyl)-4-thiophen-3-ylpyrrolidin-1-yl]methyl]benzoic acid (PubChem CID 136583602) has the molecular formula C17H18ClNO3S and a molecular weight of 351.86 g/mol. Its IUPAC name is 4-chloro-3-[[(3S,4R)-3-(hydroxymethyl)-4-thiophen-3-ylpyrrolidin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-chloro-3-[[(3S,4R)-3-(hydroxymethyl)-4-thiophen-3-ylpyrrolidin-1-yl]methyl]benzoic acid
PubChem CID136583602
Molecular FormulaC17H18ClNO3S
Molecular Weight351.86 g/mol
Exact Mass351.07
IUPAC Name4-chloro-3-[[(3S,4R)-3-(hydroxymethyl)-4-thiophen-3-ylpyrrolidin-1-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(Cl)c(CN2C[C@@H](CO)[C@H](c3ccsc3)C2)c1
InChIInChI=1S/C17H18ClNO3S/c18-16-2-1-11(17(21)22)5-13(16)6-19-7-14(9-20)15(8-19)12-3-4-23-10-12/h1-5,10,14-15,20H,6-9H2,(H,21,22)/t14-,15-/m0/s1
InChIKeyTUYYZSJIEAXYQR-GJZGRUSLSA-N
XLogP3.31
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.86
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-chloro-3-[[(3S,4R)-3-(hydroxymethyl)-4-thiophen-3-ylpyrrolidin-1-yl]methyl]benzoic acid with MolForge

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Related Compounds

8-[[(3S,4S)-1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-3,3-dipropyl-1-oxa-8-azaspiro[4.5]decane-2-carboxylic acid
CID 154049999
4-chloro-3-[[(3S,4S)-3-methylsulfonyl-4-(trifluoromethyl)pyrrolidin-1-yl]methyl]benzoic acid
CID 136583406
[(3S,4R)-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methanol
CID 126813005
(2S)-1-[1-[[1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]piperidin-4-yl]-2-methylpentan-2-ol
CID 70114666
3-[1-[1-[[1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]piperidin-4-yl]-2-methylpropan-2-yl]oxypropan-1-ol
CID 18423435
4-[(2,4-dichlorophenyl)methoxymethyl]-1-[[1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]piperidine
CID 18364764
[(3S,4R)-1-(azepan-1-ylsulfonyl)-4-thiophen-3-ylpyrrolidin-3-yl]methanol
CID 129430131
1-cyclobutyl-2-[1-[[(3S,4S)-1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]piperidin-4-yl]ethanol
CID 10118200
1-[[(3S,4S)-1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-(2-ethoxy-2-methylpropyl)piperidine
CID 10207684
1-[[1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-[(2S)-2-fluoro-3-phenylpropyl]piperidine
CID 70210983
4-[(3,4-dichlorophenyl)methoxymethyl]-1-[[(3S,4S)-1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]piperidine
CID 20694277
actinium;(3,4-dichlorophenyl)-[3-[[4-(3-hydroxy-3-phenylpropyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]methanone
CID 20694414

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[[(3S,4R)-3-(hydroxymethyl)-4-thiophen-3-ylpyrrolidin-1-yl]methyl]benzoic acid?
The IUPAC name of 4-chloro-3-[[(3S,4R)-3-(hydroxymethyl)-4-thiophen-3-ylpyrrolidin-1-yl]methyl]benzoic acid (CID 136583602) is 4-chloro-3-[[(3S,4R)-3-(hydroxymethyl)-4-thiophen-3-ylpyrrolidin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 4-chloro-3-[[(3S,4R)-3-(hydroxymethyl)-4-thiophen-3-ylpyrrolidin-1-yl]methyl]benzoic acid?
The canonical SMILES for 4-chloro-3-[[(3S,4R)-3-(hydroxymethyl)-4-thiophen-3-ylpyrrolidin-1-yl]methyl]benzoic acid is O=C(O)c1ccc(Cl)c(CN2C[C@@H](CO)[C@H](c3ccsc3)C2)c1.
What is the InChIKey of 4-chloro-3-[[(3S,4R)-3-(hydroxymethyl)-4-thiophen-3-ylpyrrolidin-1-yl]methyl]benzoic acid?
The InChIKey is TUYYZSJIEAXYQR-GJZGRUSLSA-N. The full InChI is InChI=1S/C17H18ClNO3S/c18-16-2-1-11(17(21)22)5-13(16)6-19-7-14(9-20)15(8-19)12-3-4-23-10-12/h1-5,10,14-15,20H,6-9H2,(H,21,22)/t14-,15-/m0/s1.
What are the key properties of 4-chloro-3-[[(3S,4R)-3-(hydroxymethyl)-4-thiophen-3-ylpyrrolidin-1-yl]methyl]benzoic acid?
4-chloro-3-[[(3S,4R)-3-(hydroxymethyl)-4-thiophen-3-ylpyrrolidin-1-yl]methyl]benzoic acid has a molecular weight of 351.86 g/mol, XLogP of 3.31, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[[(3S,4R)-3-(hydroxymethyl)-4-thiophen-3-ylpyrrolidin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 136583602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).