benzyl (4R)-4-(benzylsulfanylmethyl)-2,5-dioxo-1,3-oxazolidine-3-carboxylate

C19H17NO5S — CID 164676020

IUPACbenzyl (4R)-4-(benzylsulfanylmethyl)-2,5-dioxo-1,3-oxazolidine-3-carboxylate
SMILESO=C1OC(=O)N(C(=O)OCc2ccccc2)[C@H]1CSCc1ccccc1
InChIInChI=1S/C19H17NO5S/c21-17-16(13-26-12-15-9-5-2-6-10-15)20(19(23)25-17)18(22)24-11-14-7-3-1-4-8-14/h1-10,16H,11-13H2/t16-/m0/s1
InChIKeyYQCSRTKDDLAOQK-INIZCTEOSA-N
MW371.41 g/mol
LogP3.60
Rot. Bonds6

About benzyl (4R)-4-(benzylsulfanylmethyl)-2,5-dioxo-1,3-oxazolidine-3-carboxylate

benzyl (4R)-4-(benzylsulfanylmethyl)-2,5-dioxo-1,3-oxazolidine-3-carboxylate (PubChem CID 164676020) has the molecular formula C19H17NO5S and a molecular weight of 371.41 g/mol. Its IUPAC name is benzyl (4R)-4-(benzylsulfanylmethyl)-2,5-dioxo-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Namebenzyl (4R)-4-(benzylsulfanylmethyl)-2,5-dioxo-1,3-oxazolidine-3-carboxylate
PubChem CID164676020
Molecular FormulaC19H17NO5S
Molecular Weight371.41 g/mol
Exact Mass371.08
IUPAC Namebenzyl (4R)-4-(benzylsulfanylmethyl)-2,5-dioxo-1,3-oxazolidine-3-carboxylate
SMILESO=C1OC(=O)N(C(=O)OCc2ccccc2)[C@H]1CSCc1ccccc1
InChIInChI=1S/C19H17NO5S/c21-17-16(13-26-12-15-9-5-2-6-10-15)20(19(23)25-17)18(22)24-11-14-7-3-1-4-8-14/h1-10,16H,11-13H2/t16-/m0/s1
InChIKeyYQCSRTKDDLAOQK-INIZCTEOSA-N
XLogP3.60
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.41
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

benzyl 4-[(4-bromophenyl)methyl]-2,5-dioxo-1,3-oxazolidine-3-carboxylate
CID 102378636
benzyl 4-(furan-2-yl)-2,5-dioxo-1,3-oxazolidine-3-carboxylate
CID 101202260
benzyl 2,5-dioxo-4-thiophen-2-yl-1,3-oxazolidine-3-carboxylate
CID 11186173
benzyl (4S)-2,5-dioxo-4-(1-phenylmethoxyethyl)-1,3-oxazolidine-3-carboxylate
CID 164676169
benzyl (4S)-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2,5-dioxo-1,3-oxazolidine-3-carboxylate
CID 131699861
4-oxo-1-phenylmethoxycarbonylazetidine-2-carboxylic acid
CID 71382493
benzyl 2-oxo-4-phenylazetidine-1-carboxylate
CID 11323488
benzyl 2-[amino(hydroxy)methyl]-2,3-dihydroindole-1-carboxylate
CID 19795229
dibenzyl 2,5-dioxo-3,6-bis(3-oxobutyl)piperazine-1,4-dicarboxylate
CID 59837887
benzyl (2R,4S)-2-tert-butyl-4-(methylsulfanylmethyl)-5-oxo-1,3-oxazolidine-3-carboxylate
CID 146465305
(2R)-5-oxo-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 688429
benzyl (4R)-5-oxo-4-(sulfanylmethyl)-1,3-oxazolidine-3-carboxylate
CID 101064250

Frequently Asked Questions

What is the IUPAC name of benzyl (4R)-4-(benzylsulfanylmethyl)-2,5-dioxo-1,3-oxazolidine-3-carboxylate?
The IUPAC name of benzyl (4R)-4-(benzylsulfanylmethyl)-2,5-dioxo-1,3-oxazolidine-3-carboxylate (CID 164676020) is benzyl (4R)-4-(benzylsulfanylmethyl)-2,5-dioxo-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for benzyl (4R)-4-(benzylsulfanylmethyl)-2,5-dioxo-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for benzyl (4R)-4-(benzylsulfanylmethyl)-2,5-dioxo-1,3-oxazolidine-3-carboxylate is O=C1OC(=O)N(C(=O)OCc2ccccc2)[C@H]1CSCc1ccccc1.
What is the InChIKey of benzyl (4R)-4-(benzylsulfanylmethyl)-2,5-dioxo-1,3-oxazolidine-3-carboxylate?
The InChIKey is YQCSRTKDDLAOQK-INIZCTEOSA-N. The full InChI is InChI=1S/C19H17NO5S/c21-17-16(13-26-12-15-9-5-2-6-10-15)20(19(23)25-17)18(22)24-11-14-7-3-1-4-8-14/h1-10,16H,11-13H2/t16-/m0/s1.
What are the key properties of benzyl (4R)-4-(benzylsulfanylmethyl)-2,5-dioxo-1,3-oxazolidine-3-carboxylate?
benzyl (4R)-4-(benzylsulfanylmethyl)-2,5-dioxo-1,3-oxazolidine-3-carboxylate has a molecular weight of 371.41 g/mol, XLogP of 3.60, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4R)-4-(benzylsulfanylmethyl)-2,5-dioxo-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 164676020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).