benzyl 4-(1-cyanocyclopropyl)-2,2-dioxooxathiazolidine-3-carboxylate

C14H14N2O5S — CID 175563990

IUPACbenzyl 4-(1-cyanocyclopropyl)-2,2-dioxooxathiazolidine-3-carboxylate
SMILESN#CC1(C2COS(=O)(=O)N2C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C14H14N2O5S/c15-10-14(6-7-14)12-9-21-22(18,19)16(12)13(17)20-8-11-4-2-1-3-5-11/h1-5,12H,6-9H2
InChIKeyJVTAFWPGZUITEX-UHFFFAOYSA-N
MW322.34 g/mol
LogP1.57
Rot. Bonds3

About benzyl 4-(1-cyanocyclopropyl)-2,2-dioxooxathiazolidine-3-carboxylate

benzyl 4-(1-cyanocyclopropyl)-2,2-dioxooxathiazolidine-3-carboxylate (PubChem CID 175563990) has the molecular formula C14H14N2O5S and a molecular weight of 322.34 g/mol. Its IUPAC name is benzyl 4-(1-cyanocyclopropyl)-2,2-dioxooxathiazolidine-3-carboxylate.

Molecular Properties

Compound Namebenzyl 4-(1-cyanocyclopropyl)-2,2-dioxooxathiazolidine-3-carboxylate
PubChem CID175563990
Molecular FormulaC14H14N2O5S
Molecular Weight322.34 g/mol
Exact Mass322.06
IUPAC Namebenzyl 4-(1-cyanocyclopropyl)-2,2-dioxooxathiazolidine-3-carboxylate
SMILESN#CC1(C2COS(=O)(=O)N2C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C14H14N2O5S/c15-10-14(6-7-14)12-9-21-22(18,19)16(12)13(17)20-8-11-4-2-1-3-5-11/h1-5,12H,6-9H2
InChIKeyJVTAFWPGZUITEX-UHFFFAOYSA-N
XLogP1.57
TPSA96.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.34
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl (4S)-4,5,5-trideuterio-2,2-dioxo-4-(trifluoromethyl)oxathiazolidine-3-carboxylate
CID 168729688
benzyl (3aS,6aS)-3a-cyano-2,2-dioxo-3,4,6,6a-tetrahydro-1H-thieno[3,4-c]pyrrole-5-carboxylate
CID 178194682
benzyl 1-cyano-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 21112384
(4S)-4-methyl-3-phenylmethoxycarbonyloxathiazolidine-2,2-dicarboxylic acid
CID 170982910
benzyl 2,2-dioxooxathiazolidine-3-carboxylate
CID 102432381
3-O-benzyl 4-O-methyl (5R)-5-methyl-2,2-dioxooxathiazolidine-3,4-dicarboxylate
CID 135075839
benzyl (3R)-3-cyano-3-hydroxypiperidine-1-carboxylate
CID 98124909
benzyl (4S)-4-benzyl-4-methyl-2,2-dioxooxathiazolidine-3-carboxylate
CID 171749290
benzyl 2-cyano-4,4-difluoropyrrolidine-1-carboxylate
CID 21098167
benzyl 4-hydroxy-4-[(2R)-oxiran-2-yl]piperidine-1-carboxylate
CID 59305246
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl 6-fluoro-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxylate
CID 90177792

Frequently Asked Questions

What is the IUPAC name of benzyl 4-(1-cyanocyclopropyl)-2,2-dioxooxathiazolidine-3-carboxylate?
The IUPAC name of benzyl 4-(1-cyanocyclopropyl)-2,2-dioxooxathiazolidine-3-carboxylate (CID 175563990) is benzyl 4-(1-cyanocyclopropyl)-2,2-dioxooxathiazolidine-3-carboxylate.
What is the SMILES notation for benzyl 4-(1-cyanocyclopropyl)-2,2-dioxooxathiazolidine-3-carboxylate?
The canonical SMILES for benzyl 4-(1-cyanocyclopropyl)-2,2-dioxooxathiazolidine-3-carboxylate is N#CC1(C2COS(=O)(=O)N2C(=O)OCc2ccccc2)CC1.
What is the InChIKey of benzyl 4-(1-cyanocyclopropyl)-2,2-dioxooxathiazolidine-3-carboxylate?
The InChIKey is JVTAFWPGZUITEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O5S/c15-10-14(6-7-14)12-9-21-22(18,19)16(12)13(17)20-8-11-4-2-1-3-5-11/h1-5,12H,6-9H2.
What are the key properties of benzyl 4-(1-cyanocyclopropyl)-2,2-dioxooxathiazolidine-3-carboxylate?
benzyl 4-(1-cyanocyclopropyl)-2,2-dioxooxathiazolidine-3-carboxylate has a molecular weight of 322.34 g/mol, XLogP of 1.57, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(1-cyanocyclopropyl)-2,2-dioxooxathiazolidine-3-carboxylate is sourced from PubChem (CID 175563990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).