methyl 2-[(1,1-dioxothian-4-yl)amino]-2-methylpropanoate

C10H19NO4S — CID 43726170

IUPACmethyl 2-[(1,1-dioxothian-4-yl)amino]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)NC1CCS(=O)(=O)CC1
InChIInChI=1S/C10H19NO4S/c1-10(2,9(12)15-3)11-8-4-6-16(13,14)7-5-8/h8,11H,4-7H2,1-3H3
InChIKeyCSMQMQYEJLEWHS-UHFFFAOYSA-N
MW249.33 g/mol
LogP0.10
Rot. Bonds3

About methyl 2-[(1,1-dioxothian-4-yl)amino]-2-methylpropanoate

methyl 2-[(1,1-dioxothian-4-yl)amino]-2-methylpropanoate (PubChem CID 43726170) has the molecular formula C10H19NO4S and a molecular weight of 249.33 g/mol. Its IUPAC name is methyl 2-[(1,1-dioxothian-4-yl)amino]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 2-[(1,1-dioxothian-4-yl)amino]-2-methylpropanoate
PubChem CID43726170
Molecular FormulaC10H19NO4S
Molecular Weight249.33 g/mol
Exact Mass249.10
IUPAC Namemethyl 2-[(1,1-dioxothian-4-yl)amino]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)NC1CCS(=O)(=O)CC1
InChIInChI=1S/C10H19NO4S/c1-10(2,9(12)15-3)11-8-4-6-16(13,14)7-5-8/h8,11H,4-7H2,1-3H3
InChIKeyCSMQMQYEJLEWHS-UHFFFAOYSA-N
XLogP0.10
TPSA72.47 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 ≤ 50.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[(4-ethylcyclohexyl)amino]-2-methylpropanoate
CID 43725918
3-[(1,1-dioxothian-4-yl)amino]-2,3-dimethylbutan-2-ol
CID 106184974
methyl 2-methyl-2-[(4-propan-2-ylcycloheptyl)amino]propanoate
CID 65086625
methyl 2-[(4,4-dimethylcycloheptyl)amino]-2-methylpropanoate
CID 65084105
methyl 2-[[4-(3-hydroxypropyl)cyclohexyl]amino]-2-methylpropanoate
CID 162510317
N-(2-methylbutan-2-yl)-1,1-dioxothian-4-amine
CID 43511422
methyl 2-methyl-2-[(3-propan-2-ylcyclohexyl)amino]propanoate
CID 107448178
N-(2-methylbut-3-yn-2-yl)-1,1-dioxothian-4-amine
CID 63997125
methyl 2-(2,3-dihydro-1H-inden-2-ylamino)-2-methylpropanoate
CID 43726172
2-[(1,1-dioxothian-4-yl)amino]-2-ethylbutan-1-ol
CID 62519087
methyl 2-cyclopropyl-2-[(1,1-dioxothian-4-yl)amino]acetate
CID 103239258
3-amino-N-(1,1-dioxothian-4-yl)-2,2,3-trimethylbutanamide
CID 65264497

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1,1-dioxothian-4-yl)amino]-2-methylpropanoate?
The IUPAC name of methyl 2-[(1,1-dioxothian-4-yl)amino]-2-methylpropanoate (CID 43726170) is methyl 2-[(1,1-dioxothian-4-yl)amino]-2-methylpropanoate.
What is the SMILES notation for methyl 2-[(1,1-dioxothian-4-yl)amino]-2-methylpropanoate?
The canonical SMILES for methyl 2-[(1,1-dioxothian-4-yl)amino]-2-methylpropanoate is COC(=O)C(C)(C)NC1CCS(=O)(=O)CC1.
What is the InChIKey of methyl 2-[(1,1-dioxothian-4-yl)amino]-2-methylpropanoate?
The InChIKey is CSMQMQYEJLEWHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO4S/c1-10(2,9(12)15-3)11-8-4-6-16(13,14)7-5-8/h8,11H,4-7H2,1-3H3.
What are the key properties of methyl 2-[(1,1-dioxothian-4-yl)amino]-2-methylpropanoate?
methyl 2-[(1,1-dioxothian-4-yl)amino]-2-methylpropanoate has a molecular weight of 249.33 g/mol, XLogP of 0.10, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1,1-dioxothian-4-yl)amino]-2-methylpropanoate is sourced from PubChem (CID 43726170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).