[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-[[(2S)-oxolan-2-yl]methoxy]benzoate

C18H23NO7S — CID 7939615

IUPAC[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-[[(2S)-oxolan-2-yl]methoxy]benzoate
SMILESO=C(COC(=O)c1ccc(OC[C@@H]2CCCO2)cc1)N[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C18H23NO7S/c20-17(19-14-7-9-27(22,23)12-14)11-26-18(21)13-3-5-15(6-4-13)25-10-16-2-1-8-24-16/h3-6,14,16H,1-2,7-12H2,(H,19,20)/t14-,16-/m0/s1
InChIKeyYPAAHCVXUMTJCB-HOCLYGCPSA-N
MW397.45 g/mol
LogP0.70
Rot. Bonds7

About [2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-[[(2S)-oxolan-2-yl]methoxy]benzoate

[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-[[(2S)-oxolan-2-yl]methoxy]benzoate (PubChem CID 7939615) has the molecular formula C18H23NO7S and a molecular weight of 397.45 g/mol. Its IUPAC name is [2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-[[(2S)-oxolan-2-yl]methoxy]benzoate.

Molecular Properties

Compound Name[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-[[(2S)-oxolan-2-yl]methoxy]benzoate
PubChem CID7939615
Molecular FormulaC18H23NO7S
Molecular Weight397.45 g/mol
Exact Mass397.12
IUPAC Name[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-[[(2S)-oxolan-2-yl]methoxy]benzoate
SMILESO=C(COC(=O)c1ccc(OC[C@@H]2CCCO2)cc1)N[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C18H23NO7S/c20-17(19-14-7-9-27(22,23)12-14)11-26-18(21)13-3-5-15(6-4-13)25-10-16-2-1-8-24-16/h3-6,14,16H,1-2,7-12H2,(H,19,20)/t14-,16-/m0/s1
InChIKeyYPAAHCVXUMTJCB-HOCLYGCPSA-N
XLogP0.70
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-[[(2S)-oxolan-2-yl]methoxy]benzoate with MolForge

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Related Compounds

[2-(cyclopentylamino)-2-oxoethyl] 4-(oxolan-2-ylmethoxy)benzoate
CID 4540325
[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(2-amino-2-oxoethoxy)benzoate
CID 40918116
[2-oxo-3-[4-[[(2R)-oxolan-2-yl]methoxy]benzoyl]oxypropyl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate
CID 29182803
[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-phenoxybenzoate
CID 2646618
[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 7871822
[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(difluoromethoxy)benzoate
CID 6601387
methyl 4-[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethoxy]benzoate
CID 7667372
[2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-[[(2S)-oxolan-2-yl]methoxy]benzoate
CID 7445574
[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-[[(2S)-oxolan-2-yl]methoxy]benzoate
CID 11904804
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-(4-hydroxyphenyl)benzoate
CID 15978199
[2-(4-chloroanilino)-2-oxoethyl] 4-[[(2S)-oxolan-2-yl]methoxy]benzoate
CID 2559634
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate
CID 7445641

Frequently Asked Questions

What is the IUPAC name of [2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-[[(2S)-oxolan-2-yl]methoxy]benzoate?
The IUPAC name of [2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-[[(2S)-oxolan-2-yl]methoxy]benzoate (CID 7939615) is [2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-[[(2S)-oxolan-2-yl]methoxy]benzoate.
What is the SMILES notation for [2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-[[(2S)-oxolan-2-yl]methoxy]benzoate?
The canonical SMILES for [2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-[[(2S)-oxolan-2-yl]methoxy]benzoate is O=C(COC(=O)c1ccc(OC[C@@H]2CCCO2)cc1)N[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of [2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-[[(2S)-oxolan-2-yl]methoxy]benzoate?
The InChIKey is YPAAHCVXUMTJCB-HOCLYGCPSA-N. The full InChI is InChI=1S/C18H23NO7S/c20-17(19-14-7-9-27(22,23)12-14)11-26-18(21)13-3-5-15(6-4-13)25-10-16-2-1-8-24-16/h3-6,14,16H,1-2,7-12H2,(H,19,20)/t14-,16-/m0/s1.
What are the key properties of [2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-[[(2S)-oxolan-2-yl]methoxy]benzoate?
[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-[[(2S)-oxolan-2-yl]methoxy]benzoate has a molecular weight of 397.45 g/mol, XLogP of 0.70, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-[[(2S)-oxolan-2-yl]methoxy]benzoate is sourced from PubChem (CID 7939615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).