[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 2-(4-methoxyphenyl)sulfanylacetate

C16H21NO5S — CID 8548384

IUPAC[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 2-(4-methoxyphenyl)sulfanylacetate
SMILESCOc1ccc(SCC(=O)OCC(=O)NC[C@H]2CCCO2)cc1
InChIInChI=1S/C16H21NO5S/c1-20-12-4-6-14(7-5-12)23-11-16(19)22-10-15(18)17-9-13-3-2-8-21-13/h4-7,13H,2-3,8-11H2,1H3,(H,17,18)/t13-/m1/s1
InChIKeyKOZFJYQUZCNHSD-CYBMUJFWSA-N
MW339.41 g/mol
LogP1.63
Rot. Bonds8

About [2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 2-(4-methoxyphenyl)sulfanylacetate

[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 2-(4-methoxyphenyl)sulfanylacetate (PubChem CID 8548384) has the molecular formula C16H21NO5S and a molecular weight of 339.41 g/mol. Its IUPAC name is [2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 2-(4-methoxyphenyl)sulfanylacetate.

Molecular Properties

Compound Name[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 2-(4-methoxyphenyl)sulfanylacetate
PubChem CID8548384
Molecular FormulaC16H21NO5S
Molecular Weight339.41 g/mol
Exact Mass339.11
IUPAC Name[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 2-(4-methoxyphenyl)sulfanylacetate
SMILESCOc1ccc(SCC(=O)OCC(=O)NC[C@H]2CCCO2)cc1
InChIInChI=1S/C16H21NO5S/c1-20-12-4-6-14(7-5-12)23-11-16(19)22-10-15(18)17-9-13-3-2-8-21-13/h4-7,13H,2-3,8-11H2,1H3,(H,17,18)/t13-/m1/s1
InChIKeyKOZFJYQUZCNHSD-CYBMUJFWSA-N
XLogP1.63
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.41
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 2-(4-methoxyphenoxy)acetate
CID 8905770
[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 4-methoxybenzoate
CID 4129063
[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate
CID 9319270
[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 8951950
[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 2-(8-chloronaphthalen-1-yl)sulfanylacetate
CID 7985398
[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 4-methylsulfanylbenzoate
CID 8507972
3-(4-methoxyphenoxy)-N-(oxolan-2-ylmethyl)propanamide
CID 17034638
[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 2-fluoro-4-methoxybenzoate
CID 8509177
[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 2-(4-propanoylphenoxy)acetate
CID 9291487
[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2,6-dimethoxybenzoate
CID 23910544
[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 2-(4-chloro-3-methylphenoxy)acetate
CID 9404420
3-(4-methoxyanilino)-N-(oxolan-2-ylmethyl)propanamide
CID 109015917

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 2-(4-methoxyphenyl)sulfanylacetate?
The IUPAC name of [2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 2-(4-methoxyphenyl)sulfanylacetate (CID 8548384) is [2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 2-(4-methoxyphenyl)sulfanylacetate.
What is the SMILES notation for [2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 2-(4-methoxyphenyl)sulfanylacetate?
The canonical SMILES for [2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 2-(4-methoxyphenyl)sulfanylacetate is COc1ccc(SCC(=O)OCC(=O)NC[C@H]2CCCO2)cc1.
What is the InChIKey of [2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 2-(4-methoxyphenyl)sulfanylacetate?
The InChIKey is KOZFJYQUZCNHSD-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H21NO5S/c1-20-12-4-6-14(7-5-12)23-11-16(19)22-10-15(18)17-9-13-3-2-8-21-13/h4-7,13H,2-3,8-11H2,1H3,(H,17,18)/t13-/m1/s1.
What are the key properties of [2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 2-(4-methoxyphenyl)sulfanylacetate?
[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 2-(4-methoxyphenyl)sulfanylacetate has a molecular weight of 339.41 g/mol, XLogP of 1.63, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 2-(4-methoxyphenyl)sulfanylacetate is sourced from PubChem (CID 8548384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).