amino 2-methyl-1,1-dioxothiane-4-carboxylate

C7H13NO4S — CID 90867404

IUPACamino 2-methyl-1,1-dioxothiane-4-carboxylate
SMILESCC1CC(C(=O)ON)CCS1(=O)=O
InChIInChI=1S/C7H13NO4S/c1-5-4-6(7(9)12-8)2-3-13(5,10)11/h5-6H,2-4,8H2,1H3
InChIKeyJXXYXBXVSRNWDX-UHFFFAOYSA-N
MW207.25 g/mol
LogP-0.38
Rot. Bonds1

About amino 2-methyl-1,1-dioxothiane-4-carboxylate

amino 2-methyl-1,1-dioxothiane-4-carboxylate (PubChem CID 90867404) has the molecular formula C7H13NO4S and a molecular weight of 207.25 g/mol. Its IUPAC name is amino 2-methyl-1,1-dioxothiane-4-carboxylate.

Molecular Properties

Compound Nameamino 2-methyl-1,1-dioxothiane-4-carboxylate
PubChem CID90867404
Molecular FormulaC7H13NO4S
Molecular Weight207.25 g/mol
Exact Mass207.06
IUPAC Nameamino 2-methyl-1,1-dioxothiane-4-carboxylate
SMILESCC1CC(C(=O)ON)CCS1(=O)=O
InChIInChI=1S/C7H13NO4S/c1-5-4-6(7(9)12-8)2-3-13(5,10)11/h5-6H,2-4,8H2,1H3
InChIKeyJXXYXBXVSRNWDX-UHFFFAOYSA-N
XLogP-0.38
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.25
LogP ≤ 5-0.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

amino 2-methylthiane-4-carboxylate
CID 91340282
amino 1-methylpiperidine-4-carboxylate
CID 18698219
amino 7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 152950134
N,2-dimethyl-1,1-dioxothian-4-amine
CID 155183719
amino (1R,3R,6S)-6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 159481810
N-(2-methyl-1,1-dioxothian-4-yl)prop-2-enamide
CID 139020035
amino oxane-4-carboxylate;hydrochloride
CID 75493001
amino thiolane-3-carboxylate
CID 45084703
diethyl cyclopentane-1,3-dicarboxylate
CID 66930159
cis-dimethyl (1R,3S)-cyclopentane-1,3-dicarboxylate
CID 642990
amino (1S,2S,3S,4R)-3-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 89472520
ethyl 2-methyloxane-4-carboxylate
CID 131105017

Frequently Asked Questions

What is the IUPAC name of amino 2-methyl-1,1-dioxothiane-4-carboxylate?
The IUPAC name of amino 2-methyl-1,1-dioxothiane-4-carboxylate (CID 90867404) is amino 2-methyl-1,1-dioxothiane-4-carboxylate.
What is the SMILES notation for amino 2-methyl-1,1-dioxothiane-4-carboxylate?
The canonical SMILES for amino 2-methyl-1,1-dioxothiane-4-carboxylate is CC1CC(C(=O)ON)CCS1(=O)=O.
What is the InChIKey of amino 2-methyl-1,1-dioxothiane-4-carboxylate?
The InChIKey is JXXYXBXVSRNWDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO4S/c1-5-4-6(7(9)12-8)2-3-13(5,10)11/h5-6H,2-4,8H2,1H3.
What are the key properties of amino 2-methyl-1,1-dioxothiane-4-carboxylate?
amino 2-methyl-1,1-dioxothiane-4-carboxylate has a molecular weight of 207.25 g/mol, XLogP of -0.38, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for amino 2-methyl-1,1-dioxothiane-4-carboxylate is sourced from PubChem (CID 90867404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).