3-[3-(difluoromethylsulfanyl)pyrrolidine-1-carbonyl]benzoic acid

C13H13F2NO3S — CID 166330203

IUPAC3-[3-(difluoromethylsulfanyl)pyrrolidine-1-carbonyl]benzoic acid
SMILESO=C(O)c1cccc(C(=O)N2CCC(SC(F)F)C2)c1
InChIInChI=1S/C13H13F2NO3S/c14-13(15)20-10-4-5-16(7-10)11(17)8-2-1-3-9(6-8)12(18)19/h1-3,6,10,13H,4-5,7H2,(H,18,19)
InChIKeyVEXXLJJILFLWCQ-UHFFFAOYSA-N
MW301.31 g/mol
LogP2.56
Rot. Bonds4

About 3-[3-(difluoromethylsulfanyl)pyrrolidine-1-carbonyl]benzoic acid

3-[3-(difluoromethylsulfanyl)pyrrolidine-1-carbonyl]benzoic acid (PubChem CID 166330203) has the molecular formula C13H13F2NO3S and a molecular weight of 301.31 g/mol. Its IUPAC name is 3-[3-(difluoromethylsulfanyl)pyrrolidine-1-carbonyl]benzoic acid.

Molecular Properties

Compound Name3-[3-(difluoromethylsulfanyl)pyrrolidine-1-carbonyl]benzoic acid
PubChem CID166330203
Molecular FormulaC13H13F2NO3S
Molecular Weight301.31 g/mol
Exact Mass301.06
IUPAC Name3-[3-(difluoromethylsulfanyl)pyrrolidine-1-carbonyl]benzoic acid
SMILESO=C(O)c1cccc(C(=O)N2CCC(SC(F)F)C2)c1
InChIInChI=1S/C13H13F2NO3S/c14-13(15)20-10-4-5-16(7-10)11(17)8-2-1-3-9(6-8)12(18)19/h1-3,6,10,13H,4-5,7H2,(H,18,19)
InChIKeyVEXXLJJILFLWCQ-UHFFFAOYSA-N
XLogP2.56
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.31
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-propan-2-ylpiperidine-1-carbonyl)benzoic acid
CID 103925973
3-[3-[(4-fluorophenyl)methyl]pyrrolidine-1-carbonyl]benzoic acid
CID 120691977
3-(azetidine-1-carbonyl)benzoic acid
CID 127019188
3-(4-ethylpiperidine-1-carbonyl)benzoic acid
CID 61421711
3-(2-methyl-1,4-oxazepane-4-carbonyl)benzoic acid
CID 62967125
3-[4-(methylcarbamoyl)piperidine-1-carbonyl]benzoic acid
CID 61440069
3-(3,6-dihydro-2H-pyridine-1-carbonyl)benzoic acid
CID 114412273
(3-fluorophenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 66261910
(3S,4R)-1-(3-carboxybenzoyl)-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid
CID 70708741
3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carbonyl]benzoic acid
CID 53256165
(4-methylsulfanylpiperidin-1-yl)-phenylmethanone
CID 58285191
3-[3-(methanesulfonamido)piperidine-1-carbonyl]benzoic acid
CID 126773299

Frequently Asked Questions

What is the IUPAC name of 3-[3-(difluoromethylsulfanyl)pyrrolidine-1-carbonyl]benzoic acid?
The IUPAC name of 3-[3-(difluoromethylsulfanyl)pyrrolidine-1-carbonyl]benzoic acid (CID 166330203) is 3-[3-(difluoromethylsulfanyl)pyrrolidine-1-carbonyl]benzoic acid.
What is the SMILES notation for 3-[3-(difluoromethylsulfanyl)pyrrolidine-1-carbonyl]benzoic acid?
The canonical SMILES for 3-[3-(difluoromethylsulfanyl)pyrrolidine-1-carbonyl]benzoic acid is O=C(O)c1cccc(C(=O)N2CCC(SC(F)F)C2)c1.
What is the InChIKey of 3-[3-(difluoromethylsulfanyl)pyrrolidine-1-carbonyl]benzoic acid?
The InChIKey is VEXXLJJILFLWCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F2NO3S/c14-13(15)20-10-4-5-16(7-10)11(17)8-2-1-3-9(6-8)12(18)19/h1-3,6,10,13H,4-5,7H2,(H,18,19).
What are the key properties of 3-[3-(difluoromethylsulfanyl)pyrrolidine-1-carbonyl]benzoic acid?
3-[3-(difluoromethylsulfanyl)pyrrolidine-1-carbonyl]benzoic acid has a molecular weight of 301.31 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(difluoromethylsulfanyl)pyrrolidine-1-carbonyl]benzoic acid is sourced from PubChem (CID 166330203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).