[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 2-(1,2-benzoxazol-3-yl)acetate

C16H18N2O6S — CID 8984144

IUPAC[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 2-(1,2-benzoxazol-3-yl)acetate
SMILESCN(C(=O)COC(=O)Cc1noc2ccccc12)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C16H18N2O6S/c1-18(11-6-7-25(21,22)10-11)15(19)9-23-16(20)8-13-12-4-2-3-5-14(12)24-17-13/h2-5,11H,6-10H2,1H3/t11-/m0/s1
InChIKeyXBMVBZGGBVNGRO-NSHDSACASA-N
MW366.40 g/mol
LogP0.56
Rot. Bonds5

About [2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 2-(1,2-benzoxazol-3-yl)acetate

[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 2-(1,2-benzoxazol-3-yl)acetate (PubChem CID 8984144) has the molecular formula C16H18N2O6S and a molecular weight of 366.40 g/mol. Its IUPAC name is [2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 2-(1,2-benzoxazol-3-yl)acetate.

Molecular Properties

Compound Name[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 2-(1,2-benzoxazol-3-yl)acetate
PubChem CID8984144
Molecular FormulaC16H18N2O6S
Molecular Weight366.40 g/mol
Exact Mass366.09
IUPAC Name[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 2-(1,2-benzoxazol-3-yl)acetate
SMILESCN(C(=O)COC(=O)Cc1noc2ccccc12)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C16H18N2O6S/c1-18(11-6-7-25(21,22)10-11)15(19)9-23-16(20)8-13-12-4-2-3-5-14(12)24-17-13/h2-5,11H,6-10H2,1H3/t11-/m0/s1
InChIKeyXBMVBZGGBVNGRO-NSHDSACASA-N
XLogP0.56
TPSA106.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.40
LogP ≤ 50.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 2-(1,2-benzoxazol-3-yl)acetate with MolForge

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Related Compounds

[2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 2-(1,2-benzoxazol-3-yl)acetate
CID 8984768
[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 2-(4-phenylphenyl)acetate
CID 7918901
[2-[methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-oxoethyl] 2-(1,2-benzoxazol-3-yl)acetate
CID 8985377
[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate
CID 7169394
N-(4-aminocyclohexyl)-2-(1,2-benzoxazol-3-yl)-N-methylacetamide
CID 79113125
[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate
CID 7415045
[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] anthracene-9-carboxylate
CID 7786570
[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-[methyl(pyrimidin-2-yl)amino]acetate
CID 42956409
[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 2-(2-chlorophenoxy)acetate
CID 2593847
[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 2-(2,4-dichlorophenyl)acetate
CID 6600431
2-(1,2-benzoxazol-3-yl)-N-methyl-N-piperidin-4-ylacetamide;hydrochloride
CID 119444392
[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 7251403

Frequently Asked Questions

What is the IUPAC name of [2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 2-(1,2-benzoxazol-3-yl)acetate?
The IUPAC name of [2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 2-(1,2-benzoxazol-3-yl)acetate (CID 8984144) is [2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 2-(1,2-benzoxazol-3-yl)acetate.
What is the SMILES notation for [2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 2-(1,2-benzoxazol-3-yl)acetate?
The canonical SMILES for [2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 2-(1,2-benzoxazol-3-yl)acetate is CN(C(=O)COC(=O)Cc1noc2ccccc12)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of [2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 2-(1,2-benzoxazol-3-yl)acetate?
The InChIKey is XBMVBZGGBVNGRO-NSHDSACASA-N. The full InChI is InChI=1S/C16H18N2O6S/c1-18(11-6-7-25(21,22)10-11)15(19)9-23-16(20)8-13-12-4-2-3-5-14(12)24-17-13/h2-5,11H,6-10H2,1H3/t11-/m0/s1.
What are the key properties of [2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 2-(1,2-benzoxazol-3-yl)acetate?
[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 2-(1,2-benzoxazol-3-yl)acetate has a molecular weight of 366.40 g/mol, XLogP of 0.56, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 2-(1,2-benzoxazol-3-yl)acetate is sourced from PubChem (CID 8984144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).