ethyl (3S,4R)-2-benzyl-4-propylsulfanylcarbonyl-1,2-oxazolidine-3-carboxylate

C17H23NO4S — CID 134928532

IUPACethyl (3S,4R)-2-benzyl-4-propylsulfanylcarbonyl-1,2-oxazolidine-3-carboxylate
SMILESCCCSC(=O)[C@H]1CON(Cc2ccccc2)[C@@H]1C(=O)OCC
InChIInChI=1S/C17H23NO4S/c1-3-10-23-17(20)14-12-22-18(15(14)16(19)21-4-2)11-13-8-6-5-7-9-13/h5-9,14-15H,3-4,10-12H2,1-2H3/t14-,15-/m0/s1
InChIKeyOPCMWOOCLBYTRE-GJZGRUSLSA-N
MW337.44 g/mol
LogP2.65
Rot. Bonds7

About ethyl (3S,4R)-2-benzyl-4-propylsulfanylcarbonyl-1,2-oxazolidine-3-carboxylate

ethyl (3S,4R)-2-benzyl-4-propylsulfanylcarbonyl-1,2-oxazolidine-3-carboxylate (PubChem CID 134928532) has the molecular formula C17H23NO4S and a molecular weight of 337.44 g/mol. Its IUPAC name is ethyl (3S,4R)-2-benzyl-4-propylsulfanylcarbonyl-1,2-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S,4R)-2-benzyl-4-propylsulfanylcarbonyl-1,2-oxazolidine-3-carboxylate
PubChem CID134928532
Molecular FormulaC17H23NO4S
Molecular Weight337.44 g/mol
Exact Mass337.13
IUPAC Nameethyl (3S,4R)-2-benzyl-4-propylsulfanylcarbonyl-1,2-oxazolidine-3-carboxylate
SMILESCCCSC(=O)[C@H]1CON(Cc2ccccc2)[C@@H]1C(=O)OCC
InChIInChI=1S/C17H23NO4S/c1-3-10-23-17(20)14-12-22-18(15(14)16(19)21-4-2)11-13-8-6-5-7-9-13/h5-9,14-15H,3-4,10-12H2,1-2H3/t14-,15-/m0/s1
InChIKeyOPCMWOOCLBYTRE-GJZGRUSLSA-N
XLogP2.65
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.44
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

Yqubbxwdelbocl-grdndaewsa-
CID 23236181
[(3S,4R)-2-benzyl-3-ethoxycarbonyl-1,2-oxazolidin-4-yl]methylideneoxidanium;carbon monoxide;iron;propylsulfanium
CID 176443308
diethyl (3R,4R,5R)-2-benzyl-5-(trifluoromethyl)-1,2-oxazolidine-3,4-dicarboxylate
CID 23236180
diethyl (3R,4R,5R)-2-benzyl-5-methyl-5-(trifluoromethyl)-1,2-oxazolidine-3,4-dicarboxylate
CID 23236182
ethyl (3S)-1-benzyl-4-propylsulfanylcarbonylpyrrolidine-3-carboxylate
CID 59923131
ethyl (1S,3R,4R)-2-[(1R)-1-phenylethyl]-7-thia-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate
CID 67560593
2-methylpropyl (2R,4S)-3-butanoyl-2-phenyl-1,3-thiazolidine-4-carboxylate
CID 809690
2-methylpropyl (2S,4R)-3-butanoyl-2-phenyl-1,3-thiazolidine-4-carboxylate
CID 809692
2-methylpropyl (2R,4R)-3-butanoyl-2-phenyl-1,3-thiazolidine-4-carboxylate
CID 809693
2-methylpropyl (2S,4S)-3-(3-methylbutanoyl)-2-phenyl-1,3-thiazolidine-4-carboxylate
CID 809707
2-methylpropyl (2R,4S)-3-(3-methylbutanoyl)-2-phenyl-1,3-thiazolidine-4-carboxylate
CID 809708
2-methylpropyl (2S,4R)-3-(3-methylbutanoyl)-2-phenyl-1,3-thiazolidine-4-carboxylate
CID 809710

Frequently Asked Questions

What is the IUPAC name of ethyl (3S,4R)-2-benzyl-4-propylsulfanylcarbonyl-1,2-oxazolidine-3-carboxylate?
The IUPAC name of ethyl (3S,4R)-2-benzyl-4-propylsulfanylcarbonyl-1,2-oxazolidine-3-carboxylate (CID 134928532) is ethyl (3S,4R)-2-benzyl-4-propylsulfanylcarbonyl-1,2-oxazolidine-3-carboxylate.
What is the SMILES notation for ethyl (3S,4R)-2-benzyl-4-propylsulfanylcarbonyl-1,2-oxazolidine-3-carboxylate?
The canonical SMILES for ethyl (3S,4R)-2-benzyl-4-propylsulfanylcarbonyl-1,2-oxazolidine-3-carboxylate is CCCSC(=O)[C@H]1CON(Cc2ccccc2)[C@@H]1C(=O)OCC.
What is the InChIKey of ethyl (3S,4R)-2-benzyl-4-propylsulfanylcarbonyl-1,2-oxazolidine-3-carboxylate?
The InChIKey is OPCMWOOCLBYTRE-GJZGRUSLSA-N. The full InChI is InChI=1S/C17H23NO4S/c1-3-10-23-17(20)14-12-22-18(15(14)16(19)21-4-2)11-13-8-6-5-7-9-13/h5-9,14-15H,3-4,10-12H2,1-2H3/t14-,15-/m0/s1.
What are the key properties of ethyl (3S,4R)-2-benzyl-4-propylsulfanylcarbonyl-1,2-oxazolidine-3-carboxylate?
ethyl (3S,4R)-2-benzyl-4-propylsulfanylcarbonyl-1,2-oxazolidine-3-carboxylate has a molecular weight of 337.44 g/mol, XLogP of 2.65, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,4R)-2-benzyl-4-propylsulfanylcarbonyl-1,2-oxazolidine-3-carboxylate is sourced from PubChem (CID 134928532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).