[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 4-methylsulfanylbenzoate

C15H19NO4S — CID 8507972

IUPAC[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 4-methylsulfanylbenzoate
SMILESCSc1ccc(C(=O)OCC(=O)NC[C@@H]2CCCO2)cc1
InChIInChI=1S/C15H19NO4S/c1-21-13-6-4-11(5-7-13)15(18)20-10-14(17)16-9-12-3-2-8-19-12/h4-7,12H,2-3,8-10H2,1H3,(H,16,17)/t12-/m0/s1
InChIKeyVTKVPYUBLSHGEA-LBPRGKRZSA-N
MW309.39 g/mol
LogP1.86
Rot. Bonds6

About [2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 4-methylsulfanylbenzoate

[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 4-methylsulfanylbenzoate (PubChem CID 8507972) has the molecular formula C15H19NO4S and a molecular weight of 309.39 g/mol. Its IUPAC name is [2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 4-methylsulfanylbenzoate.

Molecular Properties

Compound Name[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 4-methylsulfanylbenzoate
PubChem CID8507972
Molecular FormulaC15H19NO4S
Molecular Weight309.39 g/mol
Exact Mass309.10
IUPAC Name[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 4-methylsulfanylbenzoate
SMILESCSc1ccc(C(=O)OCC(=O)NC[C@@H]2CCCO2)cc1
InChIInChI=1S/C15H19NO4S/c1-21-13-6-4-11(5-7-13)15(18)20-10-14(17)16-9-12-3-2-8-19-12/h4-7,12H,2-3,8-10H2,1H3,(H,16,17)/t12-/m0/s1
InChIKeyVTKVPYUBLSHGEA-LBPRGKRZSA-N
XLogP1.86
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 4-ethylbenzoate
CID 2607157
[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 4-methoxybenzoate
CID 4129063
[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] pyridine-4-carboxylate
CID 7783951
[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 3,4-dimethoxybenzoate
CID 8011905
[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 4-(ethylsulfamoyl)benzoate
CID 7828186
[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 3,4-dichlorobenzoate
CID 7864832
[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2,6-dimethoxybenzoate
CID 23910544
[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]benzoate
CID 16507910
[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 4-morpholin-4-ylsulfonylbenzoate
CID 7918875
[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 2-chlorobenzoate
CID 2362816
[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 2-(4-methoxyphenyl)sulfanylacetate
CID 8548384
[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 4-[(3,4-difluorophenyl)sulfonylamino]benzoate
CID 41022265

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 4-methylsulfanylbenzoate?
The IUPAC name of [2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 4-methylsulfanylbenzoate (CID 8507972) is [2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 4-methylsulfanylbenzoate.
What is the SMILES notation for [2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 4-methylsulfanylbenzoate?
The canonical SMILES for [2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 4-methylsulfanylbenzoate is CSc1ccc(C(=O)OCC(=O)NC[C@@H]2CCCO2)cc1.
What is the InChIKey of [2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 4-methylsulfanylbenzoate?
The InChIKey is VTKVPYUBLSHGEA-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H19NO4S/c1-21-13-6-4-11(5-7-13)15(18)20-10-14(17)16-9-12-3-2-8-19-12/h4-7,12H,2-3,8-10H2,1H3,(H,16,17)/t12-/m0/s1.
What are the key properties of [2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 4-methylsulfanylbenzoate?
[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 4-methylsulfanylbenzoate has a molecular weight of 309.39 g/mol, XLogP of 1.86, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 4-methylsulfanylbenzoate is sourced from PubChem (CID 8507972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).