2-[(4-fluoro-1-propan-2-ylpyrrolidin-2-yl)methylsulfanyl]acetic acid

C10H18FNO2S — CID 153412182

IUPAC2-[(4-fluoro-1-propan-2-ylpyrrolidin-2-yl)methylsulfanyl]acetic acid
SMILESCC(C)N1CC(F)CC1CSCC(=O)O
InChIInChI=1S/C10H18FNO2S/c1-7(2)12-4-8(11)3-9(12)5-15-6-10(13)14/h7-9H,3-6H2,1-2H3,(H,13,14)
InChIKeyVBTWRNQJDVUNIT-UHFFFAOYSA-N
MW235.32 g/mol
LogP1.62
Rot. Bonds5

About 2-[(4-fluoro-1-propan-2-ylpyrrolidin-2-yl)methylsulfanyl]acetic acid

2-[(4-fluoro-1-propan-2-ylpyrrolidin-2-yl)methylsulfanyl]acetic acid (PubChem CID 153412182) has the molecular formula C10H18FNO2S and a molecular weight of 235.32 g/mol. Its IUPAC name is 2-[(4-fluoro-1-propan-2-ylpyrrolidin-2-yl)methylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[(4-fluoro-1-propan-2-ylpyrrolidin-2-yl)methylsulfanyl]acetic acid
PubChem CID153412182
Molecular FormulaC10H18FNO2S
Molecular Weight235.32 g/mol
Exact Mass235.10
IUPAC Name2-[(4-fluoro-1-propan-2-ylpyrrolidin-2-yl)methylsulfanyl]acetic acid
SMILESCC(C)N1CC(F)CC1CSCC(=O)O
InChIInChI=1S/C10H18FNO2S/c1-7(2)12-4-8(11)3-9(12)5-15-6-10(13)14/h7-9H,3-6H2,1-2H3,(H,13,14)
InChIKeyVBTWRNQJDVUNIT-UHFFFAOYSA-N
XLogP1.62
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.32
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-Fluoro-1-methylpyrrolidin-2-yl)methylsulfanyl]acetic acid
CID 134533992
2-[(4-Fluoro-1-methylpyrrolidin-3-yl)methylsulfanyl]acetic acid
CID 134533998
2-[(5-Fluoro-1-propan-2-ylpiperidin-2-yl)methylsulfanyl]acetic acid
CID 134534022
2-[(4-Fluoro-1-propan-2-ylpyrrolidin-3-yl)methylsulfanyl]acetic acid
CID 139341790
2-[(5-Fluoro-1-methylpiperidin-2-yl)methylsulfanyl]acetic acid
CID 142350823
2-[(4,4-Difluoro-1-propan-2-ylpyrrolidin-3-yl)methylsulfanyl]acetic acid
CID 153412181
2-[(1-Tert-butyl-4-fluoropyrrolidin-2-yl)methylsulfanyl]acetic acid
CID 153412185
2-[(4,4-Difluoro-1-propan-2-ylpyrrolidin-2-yl)methylsulfanyl]acetic acid
CID 153412187
2-[(1-Tert-butyl-4-fluoropyrrolidin-3-yl)methylsulfanyl]acetic acid
CID 153412194
2-[(1-Tert-butyl-4,4-difluoropyrrolidin-2-yl)methylsulfanyl]acetic acid
CID 153412252
2-[(1-Ethyl-4-fluoropyrrolidin-2-yl)methylsulfanyl]acetic acid
CID 155049740
2-[[(2S)-1-methylpyrrolidin-2-yl]methylsulfanyl]acetic acid
CID 20680525

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluoro-1-propan-2-ylpyrrolidin-2-yl)methylsulfanyl]acetic acid?
The IUPAC name of 2-[(4-fluoro-1-propan-2-ylpyrrolidin-2-yl)methylsulfanyl]acetic acid (CID 153412182) is 2-[(4-fluoro-1-propan-2-ylpyrrolidin-2-yl)methylsulfanyl]acetic acid.
What is the SMILES notation for 2-[(4-fluoro-1-propan-2-ylpyrrolidin-2-yl)methylsulfanyl]acetic acid?
The canonical SMILES for 2-[(4-fluoro-1-propan-2-ylpyrrolidin-2-yl)methylsulfanyl]acetic acid is CC(C)N1CC(F)CC1CSCC(=O)O.
What is the InChIKey of 2-[(4-fluoro-1-propan-2-ylpyrrolidin-2-yl)methylsulfanyl]acetic acid?
The InChIKey is VBTWRNQJDVUNIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18FNO2S/c1-7(2)12-4-8(11)3-9(12)5-15-6-10(13)14/h7-9H,3-6H2,1-2H3,(H,13,14).
What are the key properties of 2-[(4-fluoro-1-propan-2-ylpyrrolidin-2-yl)methylsulfanyl]acetic acid?
2-[(4-fluoro-1-propan-2-ylpyrrolidin-2-yl)methylsulfanyl]acetic acid has a molecular weight of 235.32 g/mol, XLogP of 1.62, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluoro-1-propan-2-ylpyrrolidin-2-yl)methylsulfanyl]acetic acid is sourced from PubChem (CID 153412182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).