4-[3-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]-3-oxopropyl]benzoic acid

C19H21NO3S — CID 86779588

IUPAC4-[3-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]-3-oxopropyl]benzoic acid
SMILESCc1ccc(C2CCCN2C(=O)CCc2ccc(C(=O)O)cc2)s1
InChIInChI=1S/C19H21NO3S/c1-13-4-10-17(24-13)16-3-2-12-20(16)18(21)11-7-14-5-8-15(9-6-14)19(22)23/h4-6,8-10,16H,2-3,7,11-12H2,1H3,(H,22,23)
InChIKeyXZZFVAOCBYNECK-UHFFFAOYSA-N
MW343.45 g/mol
LogP4.05
Rot. Bonds5

About 4-[3-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]-3-oxopropyl]benzoic acid

4-[3-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]-3-oxopropyl]benzoic acid (PubChem CID 86779588) has the molecular formula C19H21NO3S and a molecular weight of 343.45 g/mol. Its IUPAC name is 4-[3-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]-3-oxopropyl]benzoic acid.

Molecular Properties

Compound Name4-[3-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]-3-oxopropyl]benzoic acid
PubChem CID86779588
Molecular FormulaC19H21NO3S
Molecular Weight343.45 g/mol
Exact Mass343.12
IUPAC Name4-[3-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]-3-oxopropyl]benzoic acid
SMILESCc1ccc(C2CCCN2C(=O)CCc2ccc(C(=O)O)cc2)s1
InChIInChI=1S/C19H21NO3S/c1-13-4-10-17(24-13)16-3-2-12-20(16)18(21)11-7-14-5-8-15(9-6-14)19(22)23/h4-6,8-10,16H,2-3,7,11-12H2,1H3,(H,22,23)
InChIKeyXZZFVAOCBYNECK-UHFFFAOYSA-N
XLogP4.05
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-cyclohexyl-1-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]propan-1-one
CID 86952952
4-[3-[2-(furan-2-yl)pyrrolidin-1-yl]-3-oxopropyl]benzoic acid
CID 75516621
2-(4-chlorophenyl)-1-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]ethanone
CID 86952955
4-[3-oxo-3-(2-propan-2-ylpyrrolidin-1-yl)propyl]benzoic acid
CID 119180819
(4-methylphenyl)-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]methanone
CID 86952989
4-(4-fluorophenoxy)-1-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]butan-1-one
CID 86952883
4-[3-(2-ethylpiperidin-1-yl)-3-oxopropyl]benzoic acid
CID 82071367
2-(1-hydroxycyclohexyl)-1-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]ethanone
CID 111538762
4-[3-oxo-3-(2-propan-2-ylpiperidin-1-yl)propyl]benzoic acid
CID 119185460
methyl 4-[[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]methyl]benzoate
CID 86953310
5-(3-methylphenoxy)-1-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]pentan-1-one
CID 86952981
1-[(2R)-2-(6-methyl-[1,3]thiazolo[4,5-b]pyridin-2-yl)pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 158276639

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]-3-oxopropyl]benzoic acid?
The IUPAC name of 4-[3-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]-3-oxopropyl]benzoic acid (CID 86779588) is 4-[3-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]-3-oxopropyl]benzoic acid.
What is the SMILES notation for 4-[3-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]-3-oxopropyl]benzoic acid?
The canonical SMILES for 4-[3-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]-3-oxopropyl]benzoic acid is Cc1ccc(C2CCCN2C(=O)CCc2ccc(C(=O)O)cc2)s1.
What is the InChIKey of 4-[3-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]-3-oxopropyl]benzoic acid?
The InChIKey is XZZFVAOCBYNECK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO3S/c1-13-4-10-17(24-13)16-3-2-12-20(16)18(21)11-7-14-5-8-15(9-6-14)19(22)23/h4-6,8-10,16H,2-3,7,11-12H2,1H3,(H,22,23).
What are the key properties of 4-[3-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]-3-oxopropyl]benzoic acid?
4-[3-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]-3-oxopropyl]benzoic acid has a molecular weight of 343.45 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]-3-oxopropyl]benzoic acid is sourced from PubChem (CID 86779588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).