3-[[(3R)-1,1-dioxothiolan-3-yl]azaniumyl]propanoate

C7H13NO4S — CID 7039069

IUPAC3-[[(3R)-1,1-dioxothiolan-3-yl]azaniumyl]propanoate
SMILESO=C([O-])CC[NH2+][C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C7H13NO4S/c9-7(10)1-3-8-6-2-4-13(11,12)5-6/h6,8H,1-5H2,(H,9,10)/t6-/m1/s1
InChIKeyIKVXZBQFTASZSZ-ZCFIWIBFSA-N
MW207.25 g/mol
LogP-3.12
Rot. Bonds4

About 3-[[(3R)-1,1-dioxothiolan-3-yl]azaniumyl]propanoate

3-[[(3R)-1,1-dioxothiolan-3-yl]azaniumyl]propanoate (PubChem CID 7039069) has the molecular formula C7H13NO4S and a molecular weight of 207.25 g/mol. Its IUPAC name is 3-[[(3R)-1,1-dioxothiolan-3-yl]azaniumyl]propanoate.

Molecular Properties

Compound Name3-[[(3R)-1,1-dioxothiolan-3-yl]azaniumyl]propanoate
PubChem CID7039069
Molecular FormulaC7H13NO4S
Molecular Weight207.25 g/mol
Exact Mass207.06
IUPAC Name3-[[(3R)-1,1-dioxothiolan-3-yl]azaniumyl]propanoate
SMILESO=C([O-])CC[NH2+][C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C7H13NO4S/c9-7(10)1-3-8-6-2-4-13(11,12)5-6/h6,8H,1-5H2,(H,9,10)/t6-/m1/s1
InChIKeyIKVXZBQFTASZSZ-ZCFIWIBFSA-N
XLogP-3.12
TPSA90.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.25
LogP ≤ 5-3.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2,2,2-trifluoroethyl 3-[[(3R)-1,1-dioxothiolan-3-yl]amino]propanoate
CID 39734086
2,2,2-trifluoroethyl 3-[[(3S)-1,1-dioxothiolan-3-yl]amino]propanoate
CID 39734088
2,2,2-Trifluoroethyl 3-[(1,1-dioxothiolan-3-yl)amino]propanoate
CID 43837532
3-[(1,1-Dioxothiolan-3-yl)amino]propanoic acid
CID 3098775
[(1,1-Dioxidotetrahydrothiophen-3-yl)ammonio]acetate
CID 4212240
N-(2-carboxyethyl)tetrahydrothiophen-3-aminium 1,1-dioxide chloride
CID 21206243
N-(1,1-Dioxidotetrahydro-3-thienyl)-beta-alanine hydrochloride
CID 44784212
(2S)-2-[[(3R)-1,1-dioxothiolan-3-yl]azaniumyl]propanoate
CID 1849806
(2R)-2-[[(3R)-1,1-dioxothiolan-3-yl]azaniumyl]propanoate
CID 1849808
2-[(1,1-Dioxothiolan-3-yl)amino]acetate
CID 3699522
N-(2-carboxyethyl)tetrahydrothiophen-3-aminium 1,1-dioxide
CID 3799666
(2S)-2-[[(3S)-1,1-dioxothiolan-3-yl]azaniumyl]propanoate
CID 6578558

Frequently Asked Questions

What is the IUPAC name of 3-[[(3R)-1,1-dioxothiolan-3-yl]azaniumyl]propanoate?
The IUPAC name of 3-[[(3R)-1,1-dioxothiolan-3-yl]azaniumyl]propanoate (CID 7039069) is 3-[[(3R)-1,1-dioxothiolan-3-yl]azaniumyl]propanoate.
What is the SMILES notation for 3-[[(3R)-1,1-dioxothiolan-3-yl]azaniumyl]propanoate?
The canonical SMILES for 3-[[(3R)-1,1-dioxothiolan-3-yl]azaniumyl]propanoate is O=C([O-])CC[NH2+][C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of 3-[[(3R)-1,1-dioxothiolan-3-yl]azaniumyl]propanoate?
The InChIKey is IKVXZBQFTASZSZ-ZCFIWIBFSA-N. The full InChI is InChI=1S/C7H13NO4S/c9-7(10)1-3-8-6-2-4-13(11,12)5-6/h6,8H,1-5H2,(H,9,10)/t6-/m1/s1.
What are the key properties of 3-[[(3R)-1,1-dioxothiolan-3-yl]azaniumyl]propanoate?
3-[[(3R)-1,1-dioxothiolan-3-yl]azaniumyl]propanoate has a molecular weight of 207.25 g/mol, XLogP of -3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3R)-1,1-dioxothiolan-3-yl]azaniumyl]propanoate is sourced from PubChem (CID 7039069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).