methyl 3-[(1,1-dioxothian-3-yl)amino]propanoate

C9H17NO4S — CID 63910873

IUPACmethyl 3-[(1,1-dioxothian-3-yl)amino]propanoate
SMILESCOC(=O)CCNC1CCCS(=O)(=O)C1
InChIInChI=1S/C9H17NO4S/c1-14-9(11)4-5-10-8-3-2-6-15(12,13)7-8/h8,10H,2-7H2,1H3
InChIKeyUONJJGKLBMTTAF-UHFFFAOYSA-N
MW235.30 g/mol
LogP-0.28
Rot. Bonds4

About methyl 3-[(1,1-dioxothian-3-yl)amino]propanoate

methyl 3-[(1,1-dioxothian-3-yl)amino]propanoate (PubChem CID 63910873) has the molecular formula C9H17NO4S and a molecular weight of 235.30 g/mol. Its IUPAC name is methyl 3-[(1,1-dioxothian-3-yl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[(1,1-dioxothian-3-yl)amino]propanoate
PubChem CID63910873
Molecular FormulaC9H17NO4S
Molecular Weight235.30 g/mol
Exact Mass235.09
IUPAC Namemethyl 3-[(1,1-dioxothian-3-yl)amino]propanoate
SMILESCOC(=O)CCNC1CCCS(=O)(=O)C1
InChIInChI=1S/C9H17NO4S/c1-14-9(11)4-5-10-8-3-2-6-15(12,13)7-8/h8,10H,2-7H2,1H3
InChIKeyUONJJGKLBMTTAF-UHFFFAOYSA-N
XLogP-0.28
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.30
LogP ≤ 5-0.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-methylbut-3-enyl)-1,1-dioxothian-3-amine
CID 114472310
4-[(1,1-dioxothian-3-yl)amino]-N,N-dimethylbutanamide
CID 63923725
butyl 2-[(1,1-dioxothian-3-yl)amino]acetate
CID 63923737
N-(1,1-dioxothian-3-yl)-N',N'-dimethylethane-1,2-diamine
CID 63909084
N-nonyl-1,1-dioxothian-3-amine
CID 63923728
N-(2,2-dimethoxyethyl)-1,1-dioxothian-3-amine
CID 63923418
methyl 4-[(1,1-dioxothian-3-yl)amino]-2-methylbut-2-enoate
CID 103251422
methyl 3-[(3-aminocyclohexyl)amino]propanoate
CID 79458540
methyl 3-(piperidin-4-ylamino)propanoate
CID 54537076
2-[(1,1-dioxothian-3-yl)amino]ethanesulfonamide
CID 63911062
N-[(4-methylcyclohexyl)methyl]-1,1-dioxothian-3-amine
CID 63923240
methyl 3-[(4-hydroxy-1,1-dioxothiolan-3-yl)amino]propanoate
CID 60719747

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1,1-dioxothian-3-yl)amino]propanoate?
The IUPAC name of methyl 3-[(1,1-dioxothian-3-yl)amino]propanoate (CID 63910873) is methyl 3-[(1,1-dioxothian-3-yl)amino]propanoate.
What is the SMILES notation for methyl 3-[(1,1-dioxothian-3-yl)amino]propanoate?
The canonical SMILES for methyl 3-[(1,1-dioxothian-3-yl)amino]propanoate is COC(=O)CCNC1CCCS(=O)(=O)C1.
What is the InChIKey of methyl 3-[(1,1-dioxothian-3-yl)amino]propanoate?
The InChIKey is UONJJGKLBMTTAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO4S/c1-14-9(11)4-5-10-8-3-2-6-15(12,13)7-8/h8,10H,2-7H2,1H3.
What are the key properties of methyl 3-[(1,1-dioxothian-3-yl)amino]propanoate?
methyl 3-[(1,1-dioxothian-3-yl)amino]propanoate has a molecular weight of 235.30 g/mol, XLogP of -0.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1,1-dioxothian-3-yl)amino]propanoate is sourced from PubChem (CID 63910873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).