methyl 3-amino-3-(1,1-dioxothiolan-3-yl)-2,2-dimethylpropanoate

C10H19NO4S — CID 115046489

IUPACmethyl 3-amino-3-(1,1-dioxothiolan-3-yl)-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)C(N)C1CCS(=O)(=O)C1
InChIInChI=1S/C10H19NO4S/c1-10(2,9(12)15-3)8(11)7-4-5-16(13,14)6-7/h7-8H,4-6,11H2,1-3H3
InChIKeyGQWXUTBECPWLMD-UHFFFAOYSA-N
MW249.33 g/mol
LogP-0.05
Rot. Bonds3

About methyl 3-amino-3-(1,1-dioxothiolan-3-yl)-2,2-dimethylpropanoate

methyl 3-amino-3-(1,1-dioxothiolan-3-yl)-2,2-dimethylpropanoate (PubChem CID 115046489) has the molecular formula C10H19NO4S and a molecular weight of 249.33 g/mol. Its IUPAC name is methyl 3-amino-3-(1,1-dioxothiolan-3-yl)-2,2-dimethylpropanoate.

Molecular Properties

Compound Namemethyl 3-amino-3-(1,1-dioxothiolan-3-yl)-2,2-dimethylpropanoate
PubChem CID115046489
Molecular FormulaC10H19NO4S
Molecular Weight249.33 g/mol
Exact Mass249.10
IUPAC Namemethyl 3-amino-3-(1,1-dioxothiolan-3-yl)-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)C(N)C1CCS(=O)(=O)C1
InChIInChI=1S/C10H19NO4S/c1-10(2,9(12)15-3)8(11)7-4-5-16(13,14)6-7/h7-8H,4-6,11H2,1-3H3
InChIKeyGQWXUTBECPWLMD-UHFFFAOYSA-N
XLogP-0.05
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.33
LogP ≤ 5-0.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1,1-dioxothiolan-3-yl)-2,2,2-trifluoroethanamine
CID 131521427
1-(1,1-dioxothiolan-3-yl)-2-methylprop-2-en-1-amine
CID 115336612
methyl 2-(1,1-dioxothiolan-3-yl)-3-methoxypropanoate
CID 117238483
2-(1,1-dioxothiolan-3-yl)propanoic acid
CID 57370502
O-[1-(1,1-dioxothiolan-3-yl)ethyl]hydroxylamine
CID 117104622
2-(1,1-dioxothiolan-3-yl)propanediamide
CID 3152336
2-[(3R)-1,1-dioxothiolan-3-yl]propanediamide
CID 7073543
dimethyl 3-amino-2,2,4,4-tetramethylpentanedioate
CID 105489493
2-(1,1-dioxothiolan-3-yl)-3-methoxypropanoic acid
CID 103975911
methyl 2-[(1,1-dioxothian-4-yl)amino]-2-methylpropanoate
CID 43726170
1-(1,1-dioxothiolan-3-yl)-3-methylidenepentan-1-amine
CID 115336537
2-(1,1-dioxothiolan-3-yl)propanoate
CID 57370501

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-3-(1,1-dioxothiolan-3-yl)-2,2-dimethylpropanoate?
The IUPAC name of methyl 3-amino-3-(1,1-dioxothiolan-3-yl)-2,2-dimethylpropanoate (CID 115046489) is methyl 3-amino-3-(1,1-dioxothiolan-3-yl)-2,2-dimethylpropanoate.
What is the SMILES notation for methyl 3-amino-3-(1,1-dioxothiolan-3-yl)-2,2-dimethylpropanoate?
The canonical SMILES for methyl 3-amino-3-(1,1-dioxothiolan-3-yl)-2,2-dimethylpropanoate is COC(=O)C(C)(C)C(N)C1CCS(=O)(=O)C1.
What is the InChIKey of methyl 3-amino-3-(1,1-dioxothiolan-3-yl)-2,2-dimethylpropanoate?
The InChIKey is GQWXUTBECPWLMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO4S/c1-10(2,9(12)15-3)8(11)7-4-5-16(13,14)6-7/h7-8H,4-6,11H2,1-3H3.
What are the key properties of methyl 3-amino-3-(1,1-dioxothiolan-3-yl)-2,2-dimethylpropanoate?
methyl 3-amino-3-(1,1-dioxothiolan-3-yl)-2,2-dimethylpropanoate has a molecular weight of 249.33 g/mol, XLogP of -0.05, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-3-(1,1-dioxothiolan-3-yl)-2,2-dimethylpropanoate is sourced from PubChem (CID 115046489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).