ethyl 4-[[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]amino]benzoate

C13H17NO5S — CID 6556767

IUPACethyl 4-[[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(N[C@@H]2CS(=O)(=O)C[C@H]2O)cc1
InChIInChI=1S/C13H17NO5S/c1-2-19-13(16)9-3-5-10(6-4-9)14-11-7-20(17,18)8-12(11)15/h3-6,11-12,14-15H,2,7-8H2,1H3/t11-,12-/m1/s1
InChIKeyWYNQKOYNEOMWSC-VXGBXAGGSA-N
MW299.35 g/mol
LogP0.43
Rot. Bonds4

About ethyl 4-[[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]amino]benzoate

ethyl 4-[[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]amino]benzoate (PubChem CID 6556767) has the molecular formula C13H17NO5S and a molecular weight of 299.35 g/mol. Its IUPAC name is ethyl 4-[[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]amino]benzoate
PubChem CID6556767
Molecular FormulaC13H17NO5S
Molecular Weight299.35 g/mol
Exact Mass299.08
IUPAC Nameethyl 4-[[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(N[C@@H]2CS(=O)(=O)C[C@H]2O)cc1
InChIInChI=1S/C13H17NO5S/c1-2-19-13(16)9-3-5-10(6-4-9)14-11-7-20(17,18)8-12(11)15/h3-6,11-12,14-15H,2,7-8H2,1H3/t11-,12-/m1/s1
InChIKeyWYNQKOYNEOMWSC-VXGBXAGGSA-N
XLogP0.43
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]amino]benzoate with MolForge

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Related Compounds

4-[[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]amino]benzoic acid
CID 95795312
ethyl 4-[[(1S,2S)-2-hydroxycyclohexyl]amino]benzoate
CID 56654570
ethyl 4-[(1-methylpiperidin-4-yl)amino]benzoate
CID 43321731
ethyl 4-(thian-4-ylamino)benzoate
CID 43511385
ethyl 4-(cyclopropylmethylamino)benzoate
CID 43654962
[(3R,4R)-4-(4-chloroanilino)-1,1-dioxothiolan-3-yl] 4-chlorobenzoate
CID 7116095
ethyl 4-[[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]benzoate
CID 100913543
ethyl 4-[(1-carbamoylpiperidin-4-yl)amino]benzoate
CID 43774396
ethyl 4-[(2,4-dioxo-1,3-thiazolidin-5-yl)amino]benzoate
CID 3151731
ethyl 4-(2,3-dihydro-1H-inden-1-ylamino)benzoate
CID 43321711
ethyl 4-[(4,4-dimethylthian-3-yl)amino]benzoate
CID 79951721
N-[3-[[(3R,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]amino]phenyl]acetamide
CID 6987651

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]amino]benzoate?
The IUPAC name of ethyl 4-[[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]amino]benzoate (CID 6556767) is ethyl 4-[[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]amino]benzoate?
The canonical SMILES for ethyl 4-[[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]amino]benzoate is CCOC(=O)c1ccc(N[C@@H]2CS(=O)(=O)C[C@H]2O)cc1.
What is the InChIKey of ethyl 4-[[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]amino]benzoate?
The InChIKey is WYNQKOYNEOMWSC-VXGBXAGGSA-N. The full InChI is InChI=1S/C13H17NO5S/c1-2-19-13(16)9-3-5-10(6-4-9)14-11-7-20(17,18)8-12(11)15/h3-6,11-12,14-15H,2,7-8H2,1H3/t11-,12-/m1/s1.
What are the key properties of ethyl 4-[[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]amino]benzoate?
ethyl 4-[[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]amino]benzoate has a molecular weight of 299.35 g/mol, XLogP of 0.43, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]amino]benzoate is sourced from PubChem (CID 6556767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).