methyl 2-[(4S)-3-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-1,3-oxazolidin-5-yl]acetate;sulfane

C15H21NO5S — CID 159731905

IUPACmethyl 2-[(4S)-3-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-1,3-oxazolidin-5-yl]acetate;sulfane
SMILESCOC(=O)CC1OC(=O)N(Cc2ccc(OC)cc2)[C@H]1C.S
InChIInChI=1S/C15H19NO5.H2S/c1-10-13(8-14(17)20-3)21-15(18)16(10)9-11-4-6-12(19-2)7-5-11;/h4-7,10,13H,8-9H2,1-3H3;1H2/t10-,13?;/m0./s1
InChIKeyNBILFRZTRLRNCJ-WPYJPOKUSA-N
MW327.40 g/mol
LogP2.08
Rot. Bonds5

About methyl 2-[(4S)-3-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-1,3-oxazolidin-5-yl]acetate;sulfane

methyl 2-[(4S)-3-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-1,3-oxazolidin-5-yl]acetate;sulfane (PubChem CID 159731905) has the molecular formula C15H21NO5S and a molecular weight of 327.40 g/mol. Its IUPAC name is methyl 2-[(4S)-3-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-1,3-oxazolidin-5-yl]acetate;sulfane.

Molecular Properties

Compound Namemethyl 2-[(4S)-3-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-1,3-oxazolidin-5-yl]acetate;sulfane
PubChem CID159731905
Molecular FormulaC15H21NO5S
Molecular Weight327.40 g/mol
Exact Mass327.11
IUPAC Namemethyl 2-[(4S)-3-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-1,3-oxazolidin-5-yl]acetate;sulfane
SMILESCOC(=O)CC1OC(=O)N(Cc2ccc(OC)cc2)[C@H]1C.S
InChIInChI=1S/C15H19NO5.H2S/c1-10-13(8-14(17)20-3)21-15(18)16(10)9-11-4-6-12(19-2)7-5-11;/h4-7,10,13H,8-9H2,1-3H3;1H2/t10-,13?;/m0./s1
InChIKeyNBILFRZTRLRNCJ-WPYJPOKUSA-N
XLogP2.08
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.40
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 2-[(4S)-3-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-1,3-oxazolidin-5-yl]acetate;sulfane with MolForge

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Related Compounds

Methyl 2-[1-(4-methoxyphenyl)ethyl]-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxylate
CID 648660
2-Methylpropyl 2-[1-(4-methoxyphenyl)ethyl]-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxylate
CID 5141879
(3aS,6R,7aR)-propyl 2-(1-(4-methoxyphenyl)ethyl)-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxylate
CID 5389853
3-(4-(Cyclohexyloxy)benzyl)-5-methyloxazolidin-2-one
CID 25173617
2-Pyrrolidinone, 1-((4-methoxyphenyl)methyl)-
CID 3045447
2-Pyrrolidinone, 5-ethoxy-1-((4-methoxyphenyl)methyl)-, (+-)-
CID 3077958
2-Pyrrolidinone, 1-((4-methoxyphenyl)methyl)-5-(octyloxy)-, (+-)-
CID 3077969
(3aS,6R,7aR)-ethyl 2-(1-(4-methoxyphenyl)ethyl)-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxylate
CID 5389700
(3aS,6R,7aR)-butyl 2-(1-(4-methoxyphenyl)ethyl)-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxylate
CID 5389831
methyl (2S)-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carboxylate
CID 11821439
methyl (2S)-1-[2-(4-methoxyphenyl)acetyl]pyrrolidine-2-carboxylate
CID 13932888
5-methyl-3-(4-(tetrahydro-2H-pyran-4-yloxy)benzyl)oxazolidin-2-one
CID 44591683

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4S)-3-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-1,3-oxazolidin-5-yl]acetate;sulfane?
The IUPAC name of methyl 2-[(4S)-3-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-1,3-oxazolidin-5-yl]acetate;sulfane (CID 159731905) is methyl 2-[(4S)-3-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-1,3-oxazolidin-5-yl]acetate;sulfane.
What is the SMILES notation for methyl 2-[(4S)-3-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-1,3-oxazolidin-5-yl]acetate;sulfane?
The canonical SMILES for methyl 2-[(4S)-3-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-1,3-oxazolidin-5-yl]acetate;sulfane is COC(=O)CC1OC(=O)N(Cc2ccc(OC)cc2)[C@H]1C.S.
What is the InChIKey of methyl 2-[(4S)-3-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-1,3-oxazolidin-5-yl]acetate;sulfane?
The InChIKey is NBILFRZTRLRNCJ-WPYJPOKUSA-N. The full InChI is InChI=1S/C15H19NO5.H2S/c1-10-13(8-14(17)20-3)21-15(18)16(10)9-11-4-6-12(19-2)7-5-11;/h4-7,10,13H,8-9H2,1-3H3;1H2/t10-,13?;/m0./s1.
What are the key properties of methyl 2-[(4S)-3-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-1,3-oxazolidin-5-yl]acetate;sulfane?
methyl 2-[(4S)-3-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-1,3-oxazolidin-5-yl]acetate;sulfane has a molecular weight of 327.40 g/mol, XLogP of 2.08, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4S)-3-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-1,3-oxazolidin-5-yl]acetate;sulfane is sourced from PubChem (CID 159731905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).