methyl 3-[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl]oxybenzoate

C15H19NO6S — CID 8639967

IUPACmethyl 3-[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl]oxybenzoate
SMILESCOC(=O)c1cccc(O[C@H](C)C(=O)N[C@H]2CCS(=O)(=O)C2)c1
InChIInChI=1S/C15H19NO6S/c1-10(14(17)16-12-6-7-23(19,20)9-12)22-13-5-3-4-11(8-13)15(18)21-2/h3-5,8,10,12H,6-7,9H2,1-2H3,(H,16,17)/t10-,12+/m1/s1
InChIKeyQOLBRELUZDRYSB-PWSUYJOCSA-N
MW341.39 g/mol
LogP0.54
Rot. Bonds5

About methyl 3-[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl]oxybenzoate

methyl 3-[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl]oxybenzoate (PubChem CID 8639967) has the molecular formula C15H19NO6S and a molecular weight of 341.39 g/mol. Its IUPAC name is methyl 3-[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl]oxybenzoate.

Molecular Properties

Compound Namemethyl 3-[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl]oxybenzoate
PubChem CID8639967
Molecular FormulaC15H19NO6S
Molecular Weight341.39 g/mol
Exact Mass341.09
IUPAC Namemethyl 3-[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl]oxybenzoate
SMILESCOC(=O)c1cccc(O[C@H](C)C(=O)N[C@H]2CCS(=O)(=O)C2)c1
InChIInChI=1S/C15H19NO6S/c1-10(14(17)16-12-6-7-23(19,20)9-12)22-13-5-3-4-11(8-13)15(18)21-2/h3-5,8,10,12H,6-7,9H2,1-2H3,(H,16,17)/t10-,12+/m1/s1
InChIKeyQOLBRELUZDRYSB-PWSUYJOCSA-N
XLogP0.54
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 3-[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl]oxybenzoate with MolForge

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Related Compounds

dimethyl 5-[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl]oxybenzene-1,3-dicarboxylate
CID 8740551
(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
[(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] (2R)-2-(3-methylphenoxy)propanoate
CID 8737842
N-(1,1-dioxothiolan-3-yl)-2-(2-methoxyphenoxy)propanamide
CID 2908716
3-(difluoromethoxy)-N-(1,1-dioxothiolan-3-yl)benzamide
CID 18109657
(2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(3-methoxyphenyl)methoxy]propanamide
CID 94024614
(2S)-2-(2,3-dimethylphenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide
CID 1306688
2-(2-chlorophenoxy)-N-(1,1-dioxothiolan-3-yl)propanamide
CID 46581771
(2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-(3-methyl-4-nitrophenoxy)propanamide
CID 9384208
[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 3,4-dichlorobenzoate
CID 8569644
methyl 3-[[3-[(1,1-dioxothiolan-3-yl)amino]-3-oxopropyl]amino]benzoate
CID 109026383

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl]oxybenzoate?
The IUPAC name of methyl 3-[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl]oxybenzoate (CID 8639967) is methyl 3-[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl]oxybenzoate.
What is the SMILES notation for methyl 3-[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl]oxybenzoate?
The canonical SMILES for methyl 3-[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl]oxybenzoate is COC(=O)c1cccc(O[C@H](C)C(=O)N[C@H]2CCS(=O)(=O)C2)c1.
What is the InChIKey of methyl 3-[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl]oxybenzoate?
The InChIKey is QOLBRELUZDRYSB-PWSUYJOCSA-N. The full InChI is InChI=1S/C15H19NO6S/c1-10(14(17)16-12-6-7-23(19,20)9-12)22-13-5-3-4-11(8-13)15(18)21-2/h3-5,8,10,12H,6-7,9H2,1-2H3,(H,16,17)/t10-,12+/m1/s1.
What are the key properties of methyl 3-[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl]oxybenzoate?
methyl 3-[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl]oxybenzoate has a molecular weight of 341.39 g/mol, XLogP of 0.54, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl]oxybenzoate is sourced from PubChem (CID 8639967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).