methyl 1-[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-3,4-dihydro-2H-quinoline-5-carboxylate

C17H22N2O5S — CID 96999474

IUPACmethyl 1-[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-3,4-dihydro-2H-quinoline-5-carboxylate
SMILESCOC(=O)c1cccc2c1CCCN2CC(=O)N[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C17H22N2O5S/c1-24-17(21)14-4-2-6-15-13(14)5-3-8-19(15)10-16(20)18-12-7-9-25(22,23)11-12/h2,4,6,12H,3,5,7-11H2,1H3,(H,18,20)/t12-/m1/s1
InChIKeyZMJXJVOIWPFATG-GFCCVEGCSA-N
MW366.44 g/mol
LogP0.53
Rot. Bonds4

About methyl 1-[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-3,4-dihydro-2H-quinoline-5-carboxylate

methyl 1-[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-3,4-dihydro-2H-quinoline-5-carboxylate (PubChem CID 96999474) has the molecular formula C17H22N2O5S and a molecular weight of 366.44 g/mol. Its IUPAC name is methyl 1-[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-3,4-dihydro-2H-quinoline-5-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-3,4-dihydro-2H-quinoline-5-carboxylate
PubChem CID96999474
Molecular FormulaC17H22N2O5S
Molecular Weight366.44 g/mol
Exact Mass366.12
IUPAC Namemethyl 1-[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-3,4-dihydro-2H-quinoline-5-carboxylate
SMILESCOC(=O)c1cccc2c1CCCN2CC(=O)N[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C17H22N2O5S/c1-24-17(21)14-4-2-6-15-13(14)5-3-8-19(15)10-16(20)18-12-7-9-25(22,23)11-12/h2,4,6,12H,3,5,7-11H2,1H3,(H,18,20)/t12-/m1/s1
InChIKeyZMJXJVOIWPFATG-GFCCVEGCSA-N
XLogP0.53
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 1-[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-3,4-dihydro-2H-quinoline-5-carboxylate with MolForge

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Related Compounds

N-[(3R)-1,1-dioxothiolan-3-yl]-2-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)acetamide
CID 34948559
1-[2-(2-acetylhydrazinyl)-2-oxoethyl]-3,4-dihydro-2H-quinoline-5-carboxylic acid
CID 60839961
N-[(3S)-1,1-dioxothiolan-3-yl]-2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
CID 6592322
methyl 1-[2-hydroxy-3-(2-methylphenoxy)propyl]-3,4-dihydro-2H-quinoline-5-carboxylate
CID 71888209
methyl 2-[(1,1-dioxothiolan-3-yl)carbamoylamino]benzoate
CID 71691549
2-(4-benzoylpiperazin-1-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 9223139
methyl 3-[[3-[(1,1-dioxothiolan-3-yl)amino]-3-oxopropyl]amino]benzoate
CID 109026383
2-(4-benzylpiperazin-1-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 30726667
methyl 4-[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethoxy]benzoate
CID 7667372
1-[2-oxo-2-(propylamino)ethyl]-3,4-dihydro-2H-quinoline-5-carboxylic acid
CID 60840475
N-(1,1-dioxothiolan-3-yl)-2-(4-methylpiperidin-1-yl)acetamide
CID 51170868
2-[(2R)-2-(2-chlorophenyl)pyrrolidin-1-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 124732262

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-3,4-dihydro-2H-quinoline-5-carboxylate?
The IUPAC name of methyl 1-[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-3,4-dihydro-2H-quinoline-5-carboxylate (CID 96999474) is methyl 1-[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-3,4-dihydro-2H-quinoline-5-carboxylate.
What is the SMILES notation for methyl 1-[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-3,4-dihydro-2H-quinoline-5-carboxylate?
The canonical SMILES for methyl 1-[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-3,4-dihydro-2H-quinoline-5-carboxylate is COC(=O)c1cccc2c1CCCN2CC(=O)N[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of methyl 1-[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-3,4-dihydro-2H-quinoline-5-carboxylate?
The InChIKey is ZMJXJVOIWPFATG-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H22N2O5S/c1-24-17(21)14-4-2-6-15-13(14)5-3-8-19(15)10-16(20)18-12-7-9-25(22,23)11-12/h2,4,6,12H,3,5,7-11H2,1H3,(H,18,20)/t12-/m1/s1.
What are the key properties of methyl 1-[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-3,4-dihydro-2H-quinoline-5-carboxylate?
methyl 1-[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-3,4-dihydro-2H-quinoline-5-carboxylate has a molecular weight of 366.44 g/mol, XLogP of 0.53, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-3,4-dihydro-2H-quinoline-5-carboxylate is sourced from PubChem (CID 96999474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).