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

C12H19NO5S — CID 107000342

IUPAC2-[(2,2-dimethylcyclopropanecarbonyl)-(1,1-dioxothiolan-3-yl)amino]acetic acid
SMILESCC1(C)CC1C(=O)N(CC(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H19NO5S/c1-12(2)5-9(12)11(16)13(6-10(14)15)8-3-4-19(17,18)7-8/h8-9H,3-7H2,1-2H3,(H,14,15)
InChIKeyRXBQFBFXHAZXKO-UHFFFAOYSA-N
MW289.35 g/mol
LogP0.13
Rot. Bonds4

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

2-[(2,2-dimethylcyclopropanecarbonyl)-(1,1-dioxothiolan-3-yl)amino]acetic acid (PubChem CID 107000342) has the molecular formula C12H19NO5S and a molecular weight of 289.35 g/mol. Its IUPAC name is 2-[(2,2-dimethylcyclopropanecarbonyl)-(1,1-dioxothiolan-3-yl)amino]acetic acid.

Molecular Properties

Compound Name2-[(2,2-dimethylcyclopropanecarbonyl)-(1,1-dioxothiolan-3-yl)amino]acetic acid
PubChem CID107000342
Molecular FormulaC12H19NO5S
Molecular Weight289.35 g/mol
Exact Mass289.10
IUPAC Name2-[(2,2-dimethylcyclopropanecarbonyl)-(1,1-dioxothiolan-3-yl)amino]acetic acid
SMILESCC1(C)CC1C(=O)N(CC(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H19NO5S/c1-12(2)5-9(12)11(16)13(6-10(14)15)8-3-4-19(17,18)7-8/h8-9H,3-7H2,1-2H3,(H,14,15)
InChIKeyRXBQFBFXHAZXKO-UHFFFAOYSA-N
XLogP0.13
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.35
LogP ≤ 50.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(2,2-dimethylcyclopropanecarbonyl)-(1,1-dioxothiolan-3-yl)amino]acetic acid with MolForge

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Related Compounds

2-[(1,1-dioxothiolan-3-yl)-(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]acetic acid
CID 66475695
2-[2,2-dimethylpropanoyl-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 60844672
2-[(1,1-dioxothiolan-3-yl)-(3-methylbut-2-enoyl)amino]acetic acid
CID 60846246
2-[2-aminopropanoyl-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 61161627
2-[tert-butylcarbamoyl-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 60830125
2-[(1,1-dioxothiolan-3-yl)-(2-methylpiperidine-2-carbonyl)amino]acetic acid
CID 104596593
2-[(3,3-dimethylcyclopentyl)-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 80699836
2-[(3-amino-2,2,3-trimethylbutanoyl)-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 65269730
2-[[(2-amino-2-oxoethyl)-methylcarbamoyl]-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 61198992
2-[bicyclo[2.2.1]hept-5-ene-2-carbonyl-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 60846071
2-[(1,1-dioxothiolan-3-yl)-(3,3,3-trifluoropropanoyl)amino]acetic acid
CID 60843993
2-[(1,1-dioxothiolan-3-yl)-(2-propan-2-ylsulfanylacetyl)amino]acetic acid
CID 60843832

Frequently Asked Questions

What is the IUPAC name of 2-[(2,2-dimethylcyclopropanecarbonyl)-(1,1-dioxothiolan-3-yl)amino]acetic acid?
The IUPAC name of 2-[(2,2-dimethylcyclopropanecarbonyl)-(1,1-dioxothiolan-3-yl)amino]acetic acid (CID 107000342) is 2-[(2,2-dimethylcyclopropanecarbonyl)-(1,1-dioxothiolan-3-yl)amino]acetic acid.
What is the SMILES notation for 2-[(2,2-dimethylcyclopropanecarbonyl)-(1,1-dioxothiolan-3-yl)amino]acetic acid?
The canonical SMILES for 2-[(2,2-dimethylcyclopropanecarbonyl)-(1,1-dioxothiolan-3-yl)amino]acetic acid is CC1(C)CC1C(=O)N(CC(=O)O)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-[(2,2-dimethylcyclopropanecarbonyl)-(1,1-dioxothiolan-3-yl)amino]acetic acid?
The InChIKey is RXBQFBFXHAZXKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO5S/c1-12(2)5-9(12)11(16)13(6-10(14)15)8-3-4-19(17,18)7-8/h8-9H,3-7H2,1-2H3,(H,14,15).
What are the key properties of 2-[(2,2-dimethylcyclopropanecarbonyl)-(1,1-dioxothiolan-3-yl)amino]acetic acid?
2-[(2,2-dimethylcyclopropanecarbonyl)-(1,1-dioxothiolan-3-yl)amino]acetic acid has a molecular weight of 289.35 g/mol, XLogP of 0.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,2-dimethylcyclopropanecarbonyl)-(1,1-dioxothiolan-3-yl)amino]acetic acid is sourced from PubChem (CID 107000342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).