3-[[2-(2-hydroxy-2-thiophen-2-ylethyl)pyrrolidin-1-yl]methyl]benzoic acid

C18H21NO3S — CID 122029381

IUPAC3-[[2-(2-hydroxy-2-thiophen-2-ylethyl)pyrrolidin-1-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(CN2CCCC2CC(O)c2cccs2)c1
InChIInChI=1S/C18H21NO3S/c20-16(17-7-3-9-23-17)11-15-6-2-8-19(15)12-13-4-1-5-14(10-13)18(21)22/h1,3-5,7,9-10,15-16,20H,2,6,8,11-12H2,(H,21,22)
InChIKeyQIHNOSGHDORFFB-UHFFFAOYSA-N
MW331.44 g/mol
LogP3.53
Rot. Bonds6

About 3-[[2-(2-hydroxy-2-thiophen-2-ylethyl)pyrrolidin-1-yl]methyl]benzoic acid

3-[[2-(2-hydroxy-2-thiophen-2-ylethyl)pyrrolidin-1-yl]methyl]benzoic acid (PubChem CID 122029381) has the molecular formula C18H21NO3S and a molecular weight of 331.44 g/mol. Its IUPAC name is 3-[[2-(2-hydroxy-2-thiophen-2-ylethyl)pyrrolidin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[2-(2-hydroxy-2-thiophen-2-ylethyl)pyrrolidin-1-yl]methyl]benzoic acid
PubChem CID122029381
Molecular FormulaC18H21NO3S
Molecular Weight331.44 g/mol
Exact Mass331.12
IUPAC Name3-[[2-(2-hydroxy-2-thiophen-2-ylethyl)pyrrolidin-1-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(CN2CCCC2CC(O)c2cccs2)c1
InChIInChI=1S/C18H21NO3S/c20-16(17-7-3-9-23-17)11-15-6-2-8-19(15)12-13-4-1-5-14(10-13)18(21)22/h1,3-5,7,9-10,15-16,20H,2,6,8,11-12H2,(H,21,22)
InChIKeyQIHNOSGHDORFFB-UHFFFAOYSA-N
XLogP3.53
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1-benzylpyrrolidin-2-yl)-1-thiophen-2-ylethanol
CID 111858444
3-[[2-(2-methylpropyl)pyrrolidin-1-yl]methyl]benzoic acid
CID 122028646
2-[1-(pyridin-4-ylmethyl)pyrrolidin-2-yl]-1-thiophen-2-ylethanol
CID 111858547
4-[2-(2-hydroxy-2-thiophen-2-ylethyl)pyrrolidin-1-yl]butanoic acid
CID 119149321
2-[1-(oxolan-2-ylmethyl)pyrrolidin-2-yl]-1-thiophen-2-ylethanol
CID 111858466
2-[1-(2-propan-2-yloxyethyl)pyrrolidin-2-yl]-1-thiophen-2-ylethanol
CID 111858445
3-[(2-cyclohexylpyrrolidin-1-yl)methyl]benzoic acid
CID 122028648
ethyl 3-[2-(2-hydroxy-2-thiophen-2-ylethyl)pyrrolidin-1-yl]propanoate
CID 111858454
1-[2-(2-hydroxy-2-thiophen-2-ylethyl)pyrrolidin-1-yl]-2-thiophen-2-ylpropan-1-one
CID 122137801
tert-butyl 2-(2-hydroxy-2-thiophen-2-ylethyl)pyrrolidine-1-carboxylate
CID 115755561
(1S)-2-[(2R)-1-[(6-methoxypyridazin-3-yl)methyl]pyrrolidin-2-yl]-1-thiophen-2-ylethanol
CID 125142004
2-ethyl-5-[2-(2-hydroxy-2-thiophen-2-ylethyl)pyrrolidine-1-carbonyl]furan-3-carboxylic acid
CID 120822175

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2-hydroxy-2-thiophen-2-ylethyl)pyrrolidin-1-yl]methyl]benzoic acid?
The IUPAC name of 3-[[2-(2-hydroxy-2-thiophen-2-ylethyl)pyrrolidin-1-yl]methyl]benzoic acid (CID 122029381) is 3-[[2-(2-hydroxy-2-thiophen-2-ylethyl)pyrrolidin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[2-(2-hydroxy-2-thiophen-2-ylethyl)pyrrolidin-1-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[2-(2-hydroxy-2-thiophen-2-ylethyl)pyrrolidin-1-yl]methyl]benzoic acid is O=C(O)c1cccc(CN2CCCC2CC(O)c2cccs2)c1.
What is the InChIKey of 3-[[2-(2-hydroxy-2-thiophen-2-ylethyl)pyrrolidin-1-yl]methyl]benzoic acid?
The InChIKey is QIHNOSGHDORFFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3S/c20-16(17-7-3-9-23-17)11-15-6-2-8-19(15)12-13-4-1-5-14(10-13)18(21)22/h1,3-5,7,9-10,15-16,20H,2,6,8,11-12H2,(H,21,22).
What are the key properties of 3-[[2-(2-hydroxy-2-thiophen-2-ylethyl)pyrrolidin-1-yl]methyl]benzoic acid?
3-[[2-(2-hydroxy-2-thiophen-2-ylethyl)pyrrolidin-1-yl]methyl]benzoic acid has a molecular weight of 331.44 g/mol, XLogP of 3.53, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2-hydroxy-2-thiophen-2-ylethyl)pyrrolidin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 122029381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).