tert-butyl (2R,5S)-2-cyano-5-methylmorpholine-4-carboxylate

C11H18N2O3 — CID 155290931

IUPACtert-butyl (2R,5S)-2-cyano-5-methylmorpholine-4-carboxylate
SMILESC[C@H]1CO[C@@H](C#N)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C11H18N2O3/c1-8-7-15-9(5-12)6-13(8)10(14)16-11(2,3)4/h8-9H,6-7H2,1-4H3/t8-,9-/m0/s1
InChIKeyJRPFZNVTKVFVBV-IUCAKERBSA-N
MW226.28 g/mol
LogP1.53
Rot. Bonds

About tert-butyl (2R,5S)-2-cyano-5-methylmorpholine-4-carboxylate

tert-butyl (2R,5S)-2-cyano-5-methylmorpholine-4-carboxylate (PubChem CID 155290931) has the molecular formula C11H18N2O3 and a molecular weight of 226.28 g/mol. Its IUPAC name is tert-butyl (2R,5S)-2-cyano-5-methylmorpholine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,5S)-2-cyano-5-methylmorpholine-4-carboxylate
PubChem CID155290931
Molecular FormulaC11H18N2O3
Molecular Weight226.28 g/mol
Exact Mass226.13
IUPAC Nametert-butyl (2R,5S)-2-cyano-5-methylmorpholine-4-carboxylate
SMILESC[C@H]1CO[C@@H](C#N)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C11H18N2O3/c1-8-7-15-9(5-12)6-13(8)10(14)16-11(2,3)4/h8-9H,6-7H2,1-4H3/t8-,9-/m0/s1
InChIKeyJRPFZNVTKVFVBV-IUCAKERBSA-N
XLogP1.53
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (2S,5S)-2-(bromomethyl)-5-methylmorpholine-4-carboxylate
CID 146665221
tert-butyl (2R,5R)-5-cyano-2-methylpiperazine-1-carboxylate
CID 172908127
tert-butyl (2R,5S)-4-chloro-2,5-dimethylpiperazine-1-carboxylate
CID 86683704
tert-butyl (3R)-2,3-dimethylazetidine-1-carboxylate
CID 174284070
tert-butyl 4-methyl-8-oxa-3-azabicyclo[5.1.0]octane-3-carboxylate
CID 118638107
tert-butyl (2R,5S)-4-amino-2,5-dimethylpiperidine-1-carboxylate
CID 170938178
tert-butyl (2S,5R)-2,5-dimethylpiperazine-1-carboxylate
CID 11745988
tert-butyl (2S,5S)-5-bromo-2-methylpiperidine-1-carboxylate
CID 178196758
tert-butyl 5-cyano-2,2-dimethylmorpholine-4-carboxylate
CID 155291753
tert-butyl (4R)-4-hydroxy-2-methylpyrrolidine-1-carboxylate;carbon dioxide
CID 159053694
tert-butyl (2R)-4-cyano-2-methylpiperidine-1-carboxylate
CID 155905122
tert-butyl (2S)-4-fluoro-2-methylpyrrolidine-1-carboxylate
CID 118296593

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,5S)-2-cyano-5-methylmorpholine-4-carboxylate?
The IUPAC name of tert-butyl (2R,5S)-2-cyano-5-methylmorpholine-4-carboxylate (CID 155290931) is tert-butyl (2R,5S)-2-cyano-5-methylmorpholine-4-carboxylate.
What is the SMILES notation for tert-butyl (2R,5S)-2-cyano-5-methylmorpholine-4-carboxylate?
The canonical SMILES for tert-butyl (2R,5S)-2-cyano-5-methylmorpholine-4-carboxylate is C[C@H]1CO[C@@H](C#N)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R,5S)-2-cyano-5-methylmorpholine-4-carboxylate?
The InChIKey is JRPFZNVTKVFVBV-IUCAKERBSA-N. The full InChI is InChI=1S/C11H18N2O3/c1-8-7-15-9(5-12)6-13(8)10(14)16-11(2,3)4/h8-9H,6-7H2,1-4H3/t8-,9-/m0/s1.
What are the key properties of tert-butyl (2R,5S)-2-cyano-5-methylmorpholine-4-carboxylate?
tert-butyl (2R,5S)-2-cyano-5-methylmorpholine-4-carboxylate has a molecular weight of 226.28 g/mol, XLogP of 1.53, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,5S)-2-cyano-5-methylmorpholine-4-carboxylate is sourced from PubChem (CID 155290931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).