benzyl (4S)-4-benzyl-4-methyl-2,2-dioxooxathiazolidine-3-carboxylate

C18H19NO5S — CID 171749290

IUPACbenzyl (4S)-4-benzyl-4-methyl-2,2-dioxooxathiazolidine-3-carboxylate
SMILESC[C@]1(Cc2ccccc2)COS(=O)(=O)N1C(=O)OCc1ccccc1
InChIInChI=1S/C18H19NO5S/c1-18(12-15-8-4-2-5-9-15)14-24-25(21,22)19(18)17(20)23-13-16-10-6-3-7-11-16/h2-11H,12-14H2,1H3/t18-/m0/s1
InChIKeyYVPNTAMCIVJBIJ-SFHVURJKSA-N
MW361.42 g/mol
LogP2.90
Rot. Bonds4

About benzyl (4S)-4-benzyl-4-methyl-2,2-dioxooxathiazolidine-3-carboxylate

benzyl (4S)-4-benzyl-4-methyl-2,2-dioxooxathiazolidine-3-carboxylate (PubChem CID 171749290) has the molecular formula C18H19NO5S and a molecular weight of 361.42 g/mol. Its IUPAC name is benzyl (4S)-4-benzyl-4-methyl-2,2-dioxooxathiazolidine-3-carboxylate.

Molecular Properties

Compound Namebenzyl (4S)-4-benzyl-4-methyl-2,2-dioxooxathiazolidine-3-carboxylate
PubChem CID171749290
Molecular FormulaC18H19NO5S
Molecular Weight361.42 g/mol
Exact Mass361.10
IUPAC Namebenzyl (4S)-4-benzyl-4-methyl-2,2-dioxooxathiazolidine-3-carboxylate
SMILESC[C@]1(Cc2ccccc2)COS(=O)(=O)N1C(=O)OCc1ccccc1
InChIInChI=1S/C18H19NO5S/c1-18(12-15-8-4-2-5-9-15)14-24-25(21,22)19(18)17(20)23-13-16-10-6-3-7-11-16/h2-11H,12-14H2,1H3/t18-/m0/s1
InChIKeyYVPNTAMCIVJBIJ-SFHVURJKSA-N
XLogP2.90
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl 2,2-dioxooxathiazolidine-3-carboxylate
CID 102432381
benzyl 4,4-dimethyl-1,3-oxazolidine-3-carboxylate
CID 110740655
benzyl 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate
CID 19783758
benzyl 3-(methylamino)azetidine-1-carboxylate
CID 91800975
benzyl 2-tert-butyl-4-(hydroxymethyl)-4-methyl-1,3-oxazolidine-3-carboxylate
CID 11573109
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl 4-(hydroxymethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 14633851
benzyl 2-amino-2-oxo-2λ6-thia-6-azaspiro[3.3]hept-2-ene-6-carboxylate
CID 123460651
methyl 3-(phenylmethoxycarbonylamino)oxetane-3-carboxylate
CID 129285191
benzyl 4-(1-cyanocyclopropyl)-2,2-dioxooxathiazolidine-3-carboxylate
CID 175563990
benzyl (6S)-4,4-dimethyl-3,5,8-trioxa-9-azatricyclo[5.2.1.02,6]decane-9-carboxylate
CID 59518028
benzyl 6-methyl-3,6-diazabicyclo[3.1.0]hexane-3-carboxylate
CID 178029829

Frequently Asked Questions

What is the IUPAC name of benzyl (4S)-4-benzyl-4-methyl-2,2-dioxooxathiazolidine-3-carboxylate?
The IUPAC name of benzyl (4S)-4-benzyl-4-methyl-2,2-dioxooxathiazolidine-3-carboxylate (CID 171749290) is benzyl (4S)-4-benzyl-4-methyl-2,2-dioxooxathiazolidine-3-carboxylate.
What is the SMILES notation for benzyl (4S)-4-benzyl-4-methyl-2,2-dioxooxathiazolidine-3-carboxylate?
The canonical SMILES for benzyl (4S)-4-benzyl-4-methyl-2,2-dioxooxathiazolidine-3-carboxylate is C[C@]1(Cc2ccccc2)COS(=O)(=O)N1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (4S)-4-benzyl-4-methyl-2,2-dioxooxathiazolidine-3-carboxylate?
The InChIKey is YVPNTAMCIVJBIJ-SFHVURJKSA-N. The full InChI is InChI=1S/C18H19NO5S/c1-18(12-15-8-4-2-5-9-15)14-24-25(21,22)19(18)17(20)23-13-16-10-6-3-7-11-16/h2-11H,12-14H2,1H3/t18-/m0/s1.
What are the key properties of benzyl (4S)-4-benzyl-4-methyl-2,2-dioxooxathiazolidine-3-carboxylate?
benzyl (4S)-4-benzyl-4-methyl-2,2-dioxooxathiazolidine-3-carboxylate has a molecular weight of 361.42 g/mol, XLogP of 2.90, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4S)-4-benzyl-4-methyl-2,2-dioxooxathiazolidine-3-carboxylate is sourced from PubChem (CID 171749290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).