methyl (3R,4S,5S)-4,5-dicyano-2-methyl-1,2-oxazolidine-3-carboxylate

C8H9N3O3 — CID 102056577

IUPACmethyl (3R,4S,5S)-4,5-dicyano-2-methyl-1,2-oxazolidine-3-carboxylate
SMILESCOC(=O)[C@H]1[C@@H](C#N)[C@@H](C#N)ON1C
InChIInChI=1S/C8H9N3O3/c1-11-7(8(12)13-2)5(3-9)6(4-10)14-11/h5-7H,1-2H3/t5-,6+,7+/m0/s1
InChIKeyNCKJTZMOINUXRN-RRKCRQDMSA-N
MW195.18 g/mol
LogP-0.56
Rot. Bonds1

About methyl (3R,4S,5S)-4,5-dicyano-2-methyl-1,2-oxazolidine-3-carboxylate

methyl (3R,4S,5S)-4,5-dicyano-2-methyl-1,2-oxazolidine-3-carboxylate (PubChem CID 102056577) has the molecular formula C8H9N3O3 and a molecular weight of 195.18 g/mol. Its IUPAC name is methyl (3R,4S,5S)-4,5-dicyano-2-methyl-1,2-oxazolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3R,4S,5S)-4,5-dicyano-2-methyl-1,2-oxazolidine-3-carboxylate
PubChem CID102056577
Molecular FormulaC8H9N3O3
Molecular Weight195.18 g/mol
Exact Mass195.06
IUPAC Namemethyl (3R,4S,5S)-4,5-dicyano-2-methyl-1,2-oxazolidine-3-carboxylate
SMILESCOC(=O)[C@H]1[C@@H](C#N)[C@@H](C#N)ON1C
InChIInChI=1S/C8H9N3O3/c1-11-7(8(12)13-2)5(3-9)6(4-10)14-11/h5-7H,1-2H3/t5-,6+,7+/m0/s1
InChIKeyNCKJTZMOINUXRN-RRKCRQDMSA-N
XLogP-0.56
TPSA86.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.18
LogP ≤ 5-0.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (3R,4S,5S)-4,5-dicyano-2-methyl-1,2-oxazolidine-3-carboxylate?
The IUPAC name of methyl (3R,4S,5S)-4,5-dicyano-2-methyl-1,2-oxazolidine-3-carboxylate (CID 102056577) is methyl (3R,4S,5S)-4,5-dicyano-2-methyl-1,2-oxazolidine-3-carboxylate.
What is the SMILES notation for methyl (3R,4S,5S)-4,5-dicyano-2-methyl-1,2-oxazolidine-3-carboxylate?
The canonical SMILES for methyl (3R,4S,5S)-4,5-dicyano-2-methyl-1,2-oxazolidine-3-carboxylate is COC(=O)[C@H]1[C@@H](C#N)[C@@H](C#N)ON1C.
What is the InChIKey of methyl (3R,4S,5S)-4,5-dicyano-2-methyl-1,2-oxazolidine-3-carboxylate?
The InChIKey is NCKJTZMOINUXRN-RRKCRQDMSA-N. The full InChI is InChI=1S/C8H9N3O3/c1-11-7(8(12)13-2)5(3-9)6(4-10)14-11/h5-7H,1-2H3/t5-,6+,7+/m0/s1.
What are the key properties of methyl (3R,4S,5S)-4,5-dicyano-2-methyl-1,2-oxazolidine-3-carboxylate?
methyl (3R,4S,5S)-4,5-dicyano-2-methyl-1,2-oxazolidine-3-carboxylate has a molecular weight of 195.18 g/mol, XLogP of -0.56, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4S,5S)-4,5-dicyano-2-methyl-1,2-oxazolidine-3-carboxylate is sourced from PubChem (CID 102056577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).