2,2-difluoro-3-(thiolan-3-ylamino)propanoic acid

C7H11F2NO2S — CID 165463840

IUPAC2,2-difluoro-3-(thiolan-3-ylamino)propanoic acid
SMILESO=C(O)C(F)(F)CNC1CCSC1
InChIInChI=1S/C7H11F2NO2S/c8-7(9,6(11)12)4-10-5-1-2-13-3-5/h5,10H,1-4H2,(H,11,12)
InChIKeyXSFLMBRABBZBGN-UHFFFAOYSA-N
MW211.23 g/mol
LogP0.80
Rot. Bonds4

About 2,2-difluoro-3-(thiolan-3-ylamino)propanoic acid

2,2-difluoro-3-(thiolan-3-ylamino)propanoic acid (PubChem CID 165463840) has the molecular formula C7H11F2NO2S and a molecular weight of 211.23 g/mol. Its IUPAC name is 2,2-difluoro-3-(thiolan-3-ylamino)propanoic acid.

Molecular Properties

Compound Name2,2-difluoro-3-(thiolan-3-ylamino)propanoic acid
PubChem CID165463840
Molecular FormulaC7H11F2NO2S
Molecular Weight211.23 g/mol
Exact Mass211.05
IUPAC Name2,2-difluoro-3-(thiolan-3-ylamino)propanoic acid
SMILESO=C(O)C(F)(F)CNC1CCSC1
InChIInChI=1S/C7H11F2NO2S/c8-7(9,6(11)12)4-10-5-1-2-13-3-5/h5,10H,1-4H2,(H,11,12)
InChIKeyXSFLMBRABBZBGN-UHFFFAOYSA-N
XLogP0.80
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.23
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-Thiazolidineacetic acid
CID 13451615
2-[2-(Difluoromethyl)-1,3-thiazolidin-2-yl]acetic acid
CID 10899577
2-[[(1,1-Dioxothiolan-3-yl)amino]methyl]-3,3,3-trifluoropropanoic acid
CID 103231398
3,3,3-Trifluoro-2-[(thiolan-2-ylmethylamino)methyl]propanoic acid
CID 103256926
3,3,3-Trifluoro-2-[(4-methylsulfanylbutan-2-ylamino)methyl]propanoic acid
CID 103265868
3,3,3-Trifluoro-2-[(1-methylsulfanylpropan-2-ylamino)methyl]propanoic acid
CID 103266117
3,3,3-Trifluoro-2-[(thian-4-ylamino)methyl]propanoic acid
CID 103267361
2-[(1-Ethylsulfanylpropan-2-ylamino)methyl]-3,3,3-trifluoropropanoic acid
CID 103267415
3,3,3-Trifluoro-2-[(thian-3-ylamino)methyl]propanoic acid
CID 103268051
3,3,3-Trifluoro-2-[(1-methylsulfanylbutan-2-ylamino)methyl]propanoic acid
CID 103268336
2-[(4-Ethylsulfanylbutan-2-ylamino)methyl]-3,3,3-trifluoropropanoic acid
CID 103268682
3,3,3-Trifluoro-2-[(thiolan-3-ylamino)methyl]propanoic acid
CID 103269008

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-3-(thiolan-3-ylamino)propanoic acid?
The IUPAC name of 2,2-difluoro-3-(thiolan-3-ylamino)propanoic acid (CID 165463840) is 2,2-difluoro-3-(thiolan-3-ylamino)propanoic acid.
What is the SMILES notation for 2,2-difluoro-3-(thiolan-3-ylamino)propanoic acid?
The canonical SMILES for 2,2-difluoro-3-(thiolan-3-ylamino)propanoic acid is O=C(O)C(F)(F)CNC1CCSC1.
What is the InChIKey of 2,2-difluoro-3-(thiolan-3-ylamino)propanoic acid?
The InChIKey is XSFLMBRABBZBGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F2NO2S/c8-7(9,6(11)12)4-10-5-1-2-13-3-5/h5,10H,1-4H2,(H,11,12).
What are the key properties of 2,2-difluoro-3-(thiolan-3-ylamino)propanoic acid?
2,2-difluoro-3-(thiolan-3-ylamino)propanoic acid has a molecular weight of 211.23 g/mol, XLogP of 0.80, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-3-(thiolan-3-ylamino)propanoic acid is sourced from PubChem (CID 165463840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).