tert-butyl (3R)-3-cyano-2,2-dimethylazetidine-1-carboxylate

C11H18N2O2 — CID 155291112

IUPACtert-butyl (3R)-3-cyano-2,2-dimethylazetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](C#N)C1(C)C
InChIInChI=1S/C11H18N2O2/c1-10(2,3)15-9(14)13-7-8(6-12)11(13,4)5/h8H,7H2,1-5H3/t8-/m1/s1
InChIKeyPGRFCEIVEXJEGR-MRVPVSSYSA-N
MW210.28 g/mol
LogP2.16
Rot. Bonds

About tert-butyl (3R)-3-cyano-2,2-dimethylazetidine-1-carboxylate

tert-butyl (3R)-3-cyano-2,2-dimethylazetidine-1-carboxylate (PubChem CID 155291112) has the molecular formula C11H18N2O2 and a molecular weight of 210.28 g/mol. Its IUPAC name is tert-butyl (3R)-3-cyano-2,2-dimethylazetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-cyano-2,2-dimethylazetidine-1-carboxylate
PubChem CID155291112
Molecular FormulaC11H18N2O2
Molecular Weight210.28 g/mol
Exact Mass210.14
IUPAC Nametert-butyl (3R)-3-cyano-2,2-dimethylazetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](C#N)C1(C)C
InChIInChI=1S/C11H18N2O2/c1-10(2,3)15-9(14)13-7-8(6-12)11(13,4)5/h8H,7H2,1-5H3/t8-/m1/s1
InChIKeyPGRFCEIVEXJEGR-MRVPVSSYSA-N
XLogP2.16
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.28
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-O-tert-butyl 3-O-methyl (3R)-2,2-dimethylazetidine-1,3-dicarboxylate
CID 155290457
tert-butyl 3-cyano-2,2-dimethyl-4-oxopiperidine-1-carboxylate
CID 176644968
tert-butyl 2-cyano-5-azaspiro[3.4]octane-5-carboxylate
CID 56962171
tert-butyl (3S,5R)-4-cyano-3,5-dimethylpiperidine-1-carboxylate
CID 178097443
tert-butyl 6-cyano-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 59529950
tert-butyl (1R,5R)-6-cyano-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 124527489
1-O-tert-butyl 2-O-methyl 4-fluoro-2-methylpyrrolidine-1,2-dicarboxylate
CID 123694667
tert-butyl (3S,4R)-3-cyano-4-methylpyrrolidine-1-carboxylate
CID 58030017
tert-butyl 2,2-dimethyl-4-propylpyrrolidine-1-carboxylate
CID 153335647
tert-butyl (4S)-4-(2-aminoethyl)-2,2-dimethylpyrrolidine-1-carboxylate
CID 139416435
tert-butyl 3-(2-aminoethyl)-2,2-dimethylpyrrolidine-1-carboxylate
CID 84801667
tert-butyl (5S)-5-(2-hydroxyethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 171934913

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-cyano-2,2-dimethylazetidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-cyano-2,2-dimethylazetidine-1-carboxylate (CID 155291112) is tert-butyl (3R)-3-cyano-2,2-dimethylazetidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-cyano-2,2-dimethylazetidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-cyano-2,2-dimethylazetidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](C#N)C1(C)C.
What is the InChIKey of tert-butyl (3R)-3-cyano-2,2-dimethylazetidine-1-carboxylate?
The InChIKey is PGRFCEIVEXJEGR-MRVPVSSYSA-N. The full InChI is InChI=1S/C11H18N2O2/c1-10(2,3)15-9(14)13-7-8(6-12)11(13,4)5/h8H,7H2,1-5H3/t8-/m1/s1.
What are the key properties of tert-butyl (3R)-3-cyano-2,2-dimethylazetidine-1-carboxylate?
tert-butyl (3R)-3-cyano-2,2-dimethylazetidine-1-carboxylate has a molecular weight of 210.28 g/mol, XLogP of 2.16, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-cyano-2,2-dimethylazetidine-1-carboxylate is sourced from PubChem (CID 155291112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).