ethyl 2-(5-amino-4-oxo-1,3-thiazepan-3-yl)acetate

C9H16N2O3S — CID 86739550

IUPACethyl 2-(5-amino-4-oxo-1,3-thiazepan-3-yl)acetate
SMILESCCOC(=O)CN1CSCCC(N)C1=O
InChIInChI=1S/C9H16N2O3S/c1-2-14-8(12)5-11-6-15-4-3-7(10)9(11)13/h7H,2-6,10H2,1H3
InChIKeyVIGFWCTZQLSDMC-UHFFFAOYSA-N
MW232.30 g/mol
LogP-0.20
Rot. Bonds3

About ethyl 2-(5-amino-4-oxo-1,3-thiazepan-3-yl)acetate

ethyl 2-(5-amino-4-oxo-1,3-thiazepan-3-yl)acetate (PubChem CID 86739550) has the molecular formula C9H16N2O3S and a molecular weight of 232.30 g/mol. Its IUPAC name is ethyl 2-(5-amino-4-oxo-1,3-thiazepan-3-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(5-amino-4-oxo-1,3-thiazepan-3-yl)acetate
PubChem CID86739550
Molecular FormulaC9H16N2O3S
Molecular Weight232.30 g/mol
Exact Mass232.09
IUPAC Nameethyl 2-(5-amino-4-oxo-1,3-thiazepan-3-yl)acetate
SMILESCCOC(=O)CN1CSCCC(N)C1=O
InChIInChI=1S/C9H16N2O3S/c1-2-14-8(12)5-11-6-15-4-3-7(10)9(11)13/h7H,2-6,10H2,1H3
InChIKeyVIGFWCTZQLSDMC-UHFFFAOYSA-N
XLogP-0.20
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.30
LogP ≤ 5-0.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-(3-methyl-2-oxopiperidin-1-yl)acetate
CID 104679887
ethyl 2-(4-amino-2-oxopyrrolidin-1-yl)acetate
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methyl 2-[(3S)-3-amino-2-oxopiperidin-1-yl]acetate
CID 10583700
ethyl 2-(3-oxo-8-azabicyclo[3.2.1]octan-8-yl)acetate
CID 62739790
ethyl (3S,4R)-1-(2-ethoxy-2-oxoethyl)-4-hydroxy-2-oxopyrrolidine-3-carboxylate
CID 34175728
3-amino-1-(2-oxopropyl)piperidin-2-one
CID 71595862
ethyl 2-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxopyrrolidin-1-yl]acetate
CID 135312242
ethyl 2-(2,5-dioxo-4-propylpiperazin-1-yl)acetate
CID 79937200
ethyl 2-(4-methyl-2,5-dioxoimidazolidin-1-yl)acetate
CID 137320526
ethyl 2-(3-amino-2-oxo-4,5,6,7-tetrahydro-3H-1-benzazonin-1-yl)acetate
CID 13338733
ethyl 2-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]acetate
CID 124526616
ethyl 2-[(3S,5R)-5-methyl-2-oxo-3-(3-oxobutyl)pyrrolidin-1-yl]acetate
CID 54116747

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5-amino-4-oxo-1,3-thiazepan-3-yl)acetate?
The IUPAC name of ethyl 2-(5-amino-4-oxo-1,3-thiazepan-3-yl)acetate (CID 86739550) is ethyl 2-(5-amino-4-oxo-1,3-thiazepan-3-yl)acetate.
What is the SMILES notation for ethyl 2-(5-amino-4-oxo-1,3-thiazepan-3-yl)acetate?
The canonical SMILES for ethyl 2-(5-amino-4-oxo-1,3-thiazepan-3-yl)acetate is CCOC(=O)CN1CSCCC(N)C1=O.
What is the InChIKey of ethyl 2-(5-amino-4-oxo-1,3-thiazepan-3-yl)acetate?
The InChIKey is VIGFWCTZQLSDMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O3S/c1-2-14-8(12)5-11-6-15-4-3-7(10)9(11)13/h7H,2-6,10H2,1H3.
What are the key properties of ethyl 2-(5-amino-4-oxo-1,3-thiazepan-3-yl)acetate?
ethyl 2-(5-amino-4-oxo-1,3-thiazepan-3-yl)acetate has a molecular weight of 232.30 g/mol, XLogP of -0.20, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5-amino-4-oxo-1,3-thiazepan-3-yl)acetate is sourced from PubChem (CID 86739550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).