2-[2-[3-(2-methylpropyl)pyrrolidine-1-carbonyl]phenyl]sulfanylpropanoic acid

C18H25NO3S — CID 119184820

IUPAC2-[2-[3-(2-methylpropyl)pyrrolidine-1-carbonyl]phenyl]sulfanylpropanoic acid
SMILESCC(C)CC1CCN(C(=O)c2ccccc2SC(C)C(=O)O)C1
InChIInChI=1S/C18H25NO3S/c1-12(2)10-14-8-9-19(11-14)17(20)15-6-4-5-7-16(15)23-13(3)18(21)22/h4-7,12-14H,8-11H2,1-3H3,(H,21,22)
InChIKeyJJVRZOKTQVIBKN-UHFFFAOYSA-N
MW335.47 g/mol
LogP3.76
Rot. Bonds6

About 2-[2-[3-(2-methylpropyl)pyrrolidine-1-carbonyl]phenyl]sulfanylpropanoic acid

2-[2-[3-(2-methylpropyl)pyrrolidine-1-carbonyl]phenyl]sulfanylpropanoic acid (PubChem CID 119184820) has the molecular formula C18H25NO3S and a molecular weight of 335.47 g/mol. Its IUPAC name is 2-[2-[3-(2-methylpropyl)pyrrolidine-1-carbonyl]phenyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name2-[2-[3-(2-methylpropyl)pyrrolidine-1-carbonyl]phenyl]sulfanylpropanoic acid
PubChem CID119184820
Molecular FormulaC18H25NO3S
Molecular Weight335.47 g/mol
Exact Mass335.16
IUPAC Name2-[2-[3-(2-methylpropyl)pyrrolidine-1-carbonyl]phenyl]sulfanylpropanoic acid
SMILESCC(C)CC1CCN(C(=O)c2ccccc2SC(C)C(=O)O)C1
InChIInChI=1S/C18H25NO3S/c1-12(2)10-14-8-9-19(11-14)17(20)15-6-4-5-7-16(15)23-13(3)18(21)22/h4-7,12-14H,8-11H2,1-3H3,(H,21,22)
InChIKeyJJVRZOKTQVIBKN-UHFFFAOYSA-N
XLogP3.76
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.47
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-[3-[(4-fluorophenyl)methyl]pyrrolidine-1-carbonyl]phenyl]sulfanylpropanoic acid
CID 120691991
2-[2-[3-(phenylmethoxymethyl)pyrrolidine-1-carbonyl]phenyl]sulfanylpropanoic acid
CID 119186825
2-[2-(3,5-dimethylpiperidine-1-carbonyl)phenyl]sulfanylpropanoic acid
CID 119179186
2-[2-(4-carbamoylpiperidine-1-carbonyl)phenyl]sulfanylpropanoic acid
CID 119179243
2-[2-(4-propan-2-ylazepane-1-carbonyl)phenyl]sulfanylpropanoic acid
CID 119185429
2-[2-(3-methoxypiperidine-1-carbonyl)phenyl]sulfanylpropanoic acid
CID 119181332
2-[2-[4-[hydroxy(phenyl)methyl]piperidine-1-carbonyl]phenyl]sulfanylpropanoic acid
CID 119180053
[(3R)-3-aminopyrrolidin-1-yl]-(2-propan-2-ylsulfanylphenyl)methanone
CID 119412080
2-[2-[4-(2-methylphenyl)piperidine-1-carbonyl]phenyl]sulfanylpropanoic acid
CID 119184330
(2-fluoro-3-methoxyphenyl)-[(3S)-3-(2-methylpropyl)pyrrolidin-1-yl]methanone
CID 124514520
(2R)-2-[2-[4-(2-ethoxyphenoxy)piperidine-1-carbonyl]phenyl]sulfanylpropanoic acid
CID 97233707
2-[2-[4-(1-ethylpyrazol-4-yl)piperidine-1-carbonyl]phenyl]sulfanylpropanoic acid
CID 120549869

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(2-methylpropyl)pyrrolidine-1-carbonyl]phenyl]sulfanylpropanoic acid?
The IUPAC name of 2-[2-[3-(2-methylpropyl)pyrrolidine-1-carbonyl]phenyl]sulfanylpropanoic acid (CID 119184820) is 2-[2-[3-(2-methylpropyl)pyrrolidine-1-carbonyl]phenyl]sulfanylpropanoic acid.
What is the SMILES notation for 2-[2-[3-(2-methylpropyl)pyrrolidine-1-carbonyl]phenyl]sulfanylpropanoic acid?
The canonical SMILES for 2-[2-[3-(2-methylpropyl)pyrrolidine-1-carbonyl]phenyl]sulfanylpropanoic acid is CC(C)CC1CCN(C(=O)c2ccccc2SC(C)C(=O)O)C1.
What is the InChIKey of 2-[2-[3-(2-methylpropyl)pyrrolidine-1-carbonyl]phenyl]sulfanylpropanoic acid?
The InChIKey is JJVRZOKTQVIBKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO3S/c1-12(2)10-14-8-9-19(11-14)17(20)15-6-4-5-7-16(15)23-13(3)18(21)22/h4-7,12-14H,8-11H2,1-3H3,(H,21,22).
What are the key properties of 2-[2-[3-(2-methylpropyl)pyrrolidine-1-carbonyl]phenyl]sulfanylpropanoic acid?
2-[2-[3-(2-methylpropyl)pyrrolidine-1-carbonyl]phenyl]sulfanylpropanoic acid has a molecular weight of 335.47 g/mol, XLogP of 3.76, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-(2-methylpropyl)pyrrolidine-1-carbonyl]phenyl]sulfanylpropanoic acid is sourced from PubChem (CID 119184820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).