[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 4-hydroxybenzoate

C15H19NO6S — CID 2637634

IUPAC[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 4-hydroxybenzoate
SMILESCCN(C(=O)COC(=O)c1ccc(O)cc1)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C15H19NO6S/c1-2-16(12-7-8-23(20,21)10-12)14(18)9-22-15(19)11-3-5-13(17)6-4-11/h3-6,12,17H,2,7-10H2,1H3/t12-/m1/s1
InChIKeyBNBWHAOORDWXGU-GFCCVEGCSA-N
MW341.38 g/mol
LogP0.58
Rot. Bonds5

About [2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 4-hydroxybenzoate

[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 4-hydroxybenzoate (PubChem CID 2637634) has the molecular formula C15H19NO6S and a molecular weight of 341.38 g/mol. Its IUPAC name is [2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 4-hydroxybenzoate.

Molecular Properties

Compound Name[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 4-hydroxybenzoate
PubChem CID2637634
Molecular FormulaC15H19NO6S
Molecular Weight341.38 g/mol
Exact Mass341.09
IUPAC Name[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 4-hydroxybenzoate
SMILESCCN(C(=O)COC(=O)c1ccc(O)cc1)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C15H19NO6S/c1-2-16(12-7-8-23(20,21)10-12)14(18)9-22-15(19)11-3-5-13(17)6-4-11/h3-6,12,17H,2,7-10H2,1H3/t12-/m1/s1
InChIKeyBNBWHAOORDWXGU-GFCCVEGCSA-N
XLogP0.58
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.38
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 4-hydroxybenzoate
CID 3440800
[2-[butyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-hydroxybenzoate
CID 7866741
[2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 7841756
[2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 2-hydroxybenzoate
CID 7484860
[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 3-chlorobenzoate
CID 55320016
[2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 3-fluoro-4-methoxybenzoate
CID 7991791
[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 3-(dimethylamino)benzoate
CID 2518722
[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 3-ethoxy-4-propoxybenzoate
CID 55326224
[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 55304653
[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 4-methyl-3-nitrobenzoate
CID 2628563
[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 3-phenoxybenzoate
CID 2511507
[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-formylbenzoate
CID 55313471

Frequently Asked Questions

What is the IUPAC name of [2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 4-hydroxybenzoate?
The IUPAC name of [2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 4-hydroxybenzoate (CID 2637634) is [2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 4-hydroxybenzoate.
What is the SMILES notation for [2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 4-hydroxybenzoate?
The canonical SMILES for [2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 4-hydroxybenzoate is CCN(C(=O)COC(=O)c1ccc(O)cc1)[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of [2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 4-hydroxybenzoate?
The InChIKey is BNBWHAOORDWXGU-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H19NO6S/c1-2-16(12-7-8-23(20,21)10-12)14(18)9-22-15(19)11-3-5-13(17)6-4-11/h3-6,12,17H,2,7-10H2,1H3/t12-/m1/s1.
What are the key properties of [2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 4-hydroxybenzoate?
[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 4-hydroxybenzoate has a molecular weight of 341.38 g/mol, XLogP of 0.58, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 4-hydroxybenzoate is sourced from PubChem (CID 2637634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).