dimethyl 5-[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl]oxybenzene-1,3-dicarboxylate

C17H21NO8S — CID 8740551

IUPACdimethyl 5-[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl]oxybenzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(O[C@H](C)C(=O)N[C@H]2CCS(=O)(=O)C2)cc(C(=O)OC)c1
InChIInChI=1S/C17H21NO8S/c1-10(15(19)18-13-4-5-27(22,23)9-13)26-14-7-11(16(20)24-2)6-12(8-14)17(21)25-3/h6-8,10,13H,4-5,9H2,1-3H3,(H,18,19)/t10-,13+/m1/s1
InChIKeyNCUGPIWORKKGNV-MFKMUULPSA-N
MW399.42 g/mol
LogP0.33
Rot. Bonds6

About dimethyl 5-[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl]oxybenzene-1,3-dicarboxylate

dimethyl 5-[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl]oxybenzene-1,3-dicarboxylate (PubChem CID 8740551) has the molecular formula C17H21NO8S and a molecular weight of 399.42 g/mol. Its IUPAC name is dimethyl 5-[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl]oxybenzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl]oxybenzene-1,3-dicarboxylate
PubChem CID8740551
Molecular FormulaC17H21NO8S
Molecular Weight399.42 g/mol
Exact Mass399.10
IUPAC Namedimethyl 5-[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl]oxybenzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(O[C@H](C)C(=O)N[C@H]2CCS(=O)(=O)C2)cc(C(=O)OC)c1
InChIInChI=1S/C17H21NO8S/c1-10(15(19)18-13-4-5-27(22,23)9-13)26-14-7-11(16(20)24-2)6-12(8-14)17(21)25-3/h6-8,10,13H,4-5,9H2,1-3H3,(H,18,19)/t10-,13+/m1/s1
InChIKeyNCUGPIWORKKGNV-MFKMUULPSA-N
XLogP0.33
TPSA125.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.42
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze dimethyl 5-[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl]oxybenzene-1,3-dicarboxylate with MolForge

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Related Compounds

methyl 3-[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl]oxybenzoate
CID 8639967
(2R)-2-(3-chlorophenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]propanamide
CID 27015562
N-(1,1-dioxothiolan-3-yl)-2-(4-phenoxyphenoxy)propanamide
CID 18837889
N-(1,1-dioxothiolan-3-yl)-2-(2-methoxyphenoxy)propanamide
CID 2908716
(2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-(3-methyl-4-nitrophenoxy)propanamide
CID 9384208
[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 8732487
[(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] (2R)-2-(3-methylphenoxy)propanoate
CID 8737842
[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 3,4-dichlorobenzoate
CID 8569644
2-(2-chlorophenoxy)-N-(1,1-dioxothiolan-3-yl)propanamide
CID 46581771
(2S)-2-(2,3-dimethylphenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide
CID 1306688
(2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(2-methoxy-5-nitrophenoxy)propanamide
CID 8947091
(2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(2-methoxy-5-nitrophenoxy)propanamide
CID 8947088

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl]oxybenzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl]oxybenzene-1,3-dicarboxylate (CID 8740551) is dimethyl 5-[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl]oxybenzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl]oxybenzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl]oxybenzene-1,3-dicarboxylate is COC(=O)c1cc(O[C@H](C)C(=O)N[C@H]2CCS(=O)(=O)C2)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl]oxybenzene-1,3-dicarboxylate?
The InChIKey is NCUGPIWORKKGNV-MFKMUULPSA-N. The full InChI is InChI=1S/C17H21NO8S/c1-10(15(19)18-13-4-5-27(22,23)9-13)26-14-7-11(16(20)24-2)6-12(8-14)17(21)25-3/h6-8,10,13H,4-5,9H2,1-3H3,(H,18,19)/t10-,13+/m1/s1.
What are the key properties of dimethyl 5-[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl]oxybenzene-1,3-dicarboxylate?
dimethyl 5-[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl]oxybenzene-1,3-dicarboxylate has a molecular weight of 399.42 g/mol, XLogP of 0.33, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl]oxybenzene-1,3-dicarboxylate is sourced from PubChem (CID 8740551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).