2-[(1,1-dioxothiolan-3-yl)-(3-fluoropropyl)amino]acetic acid

C9H16FNO4S — CID 81114361

IUPAC2-[(1,1-dioxothiolan-3-yl)-(3-fluoropropyl)amino]acetic acid
SMILESO=C(O)CN(CCCF)C1CCS(=O)(=O)C1
InChIInChI=1S/C9H16FNO4S/c10-3-1-4-11(6-9(12)13)8-2-5-16(14,15)7-8/h8H,1-7H2,(H,12,13)
InChIKeyGQCGELQGSAEPHO-UHFFFAOYSA-N
MW253.29 g/mol
LogP-0.08
Rot. Bonds6

About 2-[(1,1-dioxothiolan-3-yl)-(3-fluoropropyl)amino]acetic acid

2-[(1,1-dioxothiolan-3-yl)-(3-fluoropropyl)amino]acetic acid (PubChem CID 81114361) has the molecular formula C9H16FNO4S and a molecular weight of 253.29 g/mol. Its IUPAC name is 2-[(1,1-dioxothiolan-3-yl)-(3-fluoropropyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(1,1-dioxothiolan-3-yl)-(3-fluoropropyl)amino]acetic acid
PubChem CID81114361
Molecular FormulaC9H16FNO4S
Molecular Weight253.29 g/mol
Exact Mass253.08
IUPAC Name2-[(1,1-dioxothiolan-3-yl)-(3-fluoropropyl)amino]acetic acid
SMILESO=C(O)CN(CCCF)C1CCS(=O)(=O)C1
InChIInChI=1S/C9H16FNO4S/c10-3-1-4-11(6-9(12)13)8-2-5-16(14,15)7-8/h8H,1-7H2,(H,12,13)
InChIKeyGQCGELQGSAEPHO-UHFFFAOYSA-N
XLogP-0.08
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.29
LogP ≤ 5-0.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(1,1-dioxothiolan-3-yl)-heptylamino]acetic acid
CID 60840580
2-[(1,1-dioxothiolan-3-yl)-(3-methylbut-3-enyl)amino]acetic acid
CID 114473118
2-[cyclobutylmethyl-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 65459687
2-[(1,1-dioxothiolan-3-yl)-(2-phenylethyl)amino]acetic acid
CID 60838540
2-[(1,1-dioxothiolan-3-yl)-[2-(oxolan-2-yl)ethyl]amino]acetic acid
CID 65162087
2-[(3-cyano-3-methylbutyl)-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 65253632
2-[but-2-ynyl-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 62312163
2-[(1,1-dioxothiolan-3-yl)-[2-(ethylamino)-2-oxoethyl]amino]acetic acid
CID 60838538
2-[butyl-(1,1-dioxothiolan-3-yl)amino]-N-methylacetamide
CID 78823697
N-butyl-N-(2-methylprop-2-enyl)-1,1-dioxothiolan-3-amine
CID 78823365
2-[(1,1-dioxothiolan-3-yl)-(oxan-2-ylmethyl)amino]acetic acid
CID 60839895
2-[(3,5-dichlorophenyl)methyl-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 65059584

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxothiolan-3-yl)-(3-fluoropropyl)amino]acetic acid?
The IUPAC name of 2-[(1,1-dioxothiolan-3-yl)-(3-fluoropropyl)amino]acetic acid (CID 81114361) is 2-[(1,1-dioxothiolan-3-yl)-(3-fluoropropyl)amino]acetic acid.
What is the SMILES notation for 2-[(1,1-dioxothiolan-3-yl)-(3-fluoropropyl)amino]acetic acid?
The canonical SMILES for 2-[(1,1-dioxothiolan-3-yl)-(3-fluoropropyl)amino]acetic acid is O=C(O)CN(CCCF)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-[(1,1-dioxothiolan-3-yl)-(3-fluoropropyl)amino]acetic acid?
The InChIKey is GQCGELQGSAEPHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16FNO4S/c10-3-1-4-11(6-9(12)13)8-2-5-16(14,15)7-8/h8H,1-7H2,(H,12,13).
What are the key properties of 2-[(1,1-dioxothiolan-3-yl)-(3-fluoropropyl)amino]acetic acid?
2-[(1,1-dioxothiolan-3-yl)-(3-fluoropropyl)amino]acetic acid has a molecular weight of 253.29 g/mol, XLogP of -0.08, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxothiolan-3-yl)-(3-fluoropropyl)amino]acetic acid is sourced from PubChem (CID 81114361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).