2-[(1-tert-butyl-5-fluoropiperidin-3-yl)methylsulfanyl]acetic acid

C12H22FNO2S — CID 139341869

IUPAC2-[(1-tert-butyl-5-fluoropiperidin-3-yl)methylsulfanyl]acetic acid
SMILESCC(C)(C)N1CC(F)CC(CSCC(=O)O)C1
InChIInChI=1S/C12H22FNO2S/c1-12(2,3)14-5-9(4-10(13)6-14)7-17-8-11(15)16/h9-10H,4-8H2,1-3H3,(H,15,16)
InChIKeyQUVHAOJRAKLKGH-UHFFFAOYSA-N
MW263.38 g/mol
LogP2.26
Rot. Bonds4

About 2-[(1-tert-butyl-5-fluoropiperidin-3-yl)methylsulfanyl]acetic acid

2-[(1-tert-butyl-5-fluoropiperidin-3-yl)methylsulfanyl]acetic acid (PubChem CID 139341869) has the molecular formula C12H22FNO2S and a molecular weight of 263.38 g/mol. Its IUPAC name is 2-[(1-tert-butyl-5-fluoropiperidin-3-yl)methylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[(1-tert-butyl-5-fluoropiperidin-3-yl)methylsulfanyl]acetic acid
PubChem CID139341869
Molecular FormulaC12H22FNO2S
Molecular Weight263.38 g/mol
Exact Mass263.14
IUPAC Name2-[(1-tert-butyl-5-fluoropiperidin-3-yl)methylsulfanyl]acetic acid
SMILESCC(C)(C)N1CC(F)CC(CSCC(=O)O)C1
InChIInChI=1S/C12H22FNO2S/c1-12(2,3)14-5-9(4-10(13)6-14)7-17-8-11(15)16/h9-10H,4-8H2,1-3H3,(H,15,16)
InChIKeyQUVHAOJRAKLKGH-UHFFFAOYSA-N
XLogP2.26
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(5-Fluoro-1-propan-2-ylpiperidin-3-yl)methylsulfanyl]acetic acid
CID 134534015
2-[(5-Fluoro-1-propan-2-ylpiperidin-2-yl)methylsulfanyl]acetic acid
CID 134534022
(3R,4S)-4-acetylsulfanyl-3-(trifluoromethyl)piperidine-1-carboxylic acid
CID 138697254
(3S,4R)-4-acetylsulfanyl-3-(trifluoromethyl)piperidine-1-carboxylic acid
CID 138697255
4-Acetylsulfanyl-3-(trifluoromethyl)piperidine-1-carboxylic acid
CID 138697258
2-[(3-Fluoro-1-propan-2-ylpiperidin-4-yl)methylsulfanyl]acetic acid
CID 139341637
2-[(3,3-Difluoro-1-propan-2-ylpiperidin-4-yl)methylsulfanyl]acetic acid
CID 139341638
2-[(1-Ethyl-5-fluoropiperidin-3-yl)methylsulfanyl]acetic acid
CID 139341639
2-[(1-Tert-butyl-5,5-difluoropiperidin-3-yl)methylsulfanyl]acetic acid
CID 139341867
2-[(1-Tert-butyl-5,5-difluoropiperidin-2-yl)methylsulfanyl]acetic acid
CID 139341868
2-[(1-Tert-butyl-5-fluoropiperidin-2-yl)methylsulfanyl]acetic acid
CID 139341872
2-[(3,3-Difluoro-1-methylpiperidin-4-yl)methylsulfanyl]acetic acid
CID 142350707

Frequently Asked Questions

What is the IUPAC name of 2-[(1-tert-butyl-5-fluoropiperidin-3-yl)methylsulfanyl]acetic acid?
The IUPAC name of 2-[(1-tert-butyl-5-fluoropiperidin-3-yl)methylsulfanyl]acetic acid (CID 139341869) is 2-[(1-tert-butyl-5-fluoropiperidin-3-yl)methylsulfanyl]acetic acid.
What is the SMILES notation for 2-[(1-tert-butyl-5-fluoropiperidin-3-yl)methylsulfanyl]acetic acid?
The canonical SMILES for 2-[(1-tert-butyl-5-fluoropiperidin-3-yl)methylsulfanyl]acetic acid is CC(C)(C)N1CC(F)CC(CSCC(=O)O)C1.
What is the InChIKey of 2-[(1-tert-butyl-5-fluoropiperidin-3-yl)methylsulfanyl]acetic acid?
The InChIKey is QUVHAOJRAKLKGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22FNO2S/c1-12(2,3)14-5-9(4-10(13)6-14)7-17-8-11(15)16/h9-10H,4-8H2,1-3H3,(H,15,16).
What are the key properties of 2-[(1-tert-butyl-5-fluoropiperidin-3-yl)methylsulfanyl]acetic acid?
2-[(1-tert-butyl-5-fluoropiperidin-3-yl)methylsulfanyl]acetic acid has a molecular weight of 263.38 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-tert-butyl-5-fluoropiperidin-3-yl)methylsulfanyl]acetic acid is sourced from PubChem (CID 139341869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).