tert-butyl (6S)-7-cyano-6-methyl-8-oxo-5-azaspiro[2.5]octane-5-carboxylate

C14H20N2O3 — CID 176798374

IUPACtert-butyl (6S)-7-cyano-6-methyl-8-oxo-5-azaspiro[2.5]octane-5-carboxylate
SMILESC[C@H]1C(C#N)C(=O)C2(CC2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C14H20N2O3/c1-9-10(7-15)11(17)14(5-6-14)8-16(9)12(18)19-13(2,3)4/h9-10H,5-6,8H2,1-4H3/t9-,10?/m0/s1
InChIKeyJPEFLOWOTDHFJH-RGURZIINSA-N
MW264.32 g/mol
LogP2.11
Rot. Bonds

About tert-butyl (6S)-7-cyano-6-methyl-8-oxo-5-azaspiro[2.5]octane-5-carboxylate

tert-butyl (6S)-7-cyano-6-methyl-8-oxo-5-azaspiro[2.5]octane-5-carboxylate (PubChem CID 176798374) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is tert-butyl (6S)-7-cyano-6-methyl-8-oxo-5-azaspiro[2.5]octane-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (6S)-7-cyano-6-methyl-8-oxo-5-azaspiro[2.5]octane-5-carboxylate
PubChem CID176798374
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Nametert-butyl (6S)-7-cyano-6-methyl-8-oxo-5-azaspiro[2.5]octane-5-carboxylate
SMILESC[C@H]1C(C#N)C(=O)C2(CC2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C14H20N2O3/c1-9-10(7-15)11(17)14(5-6-14)8-16(9)12(18)19-13(2,3)4/h9-10H,5-6,8H2,1-4H3/t9-,10?/m0/s1
InChIKeyJPEFLOWOTDHFJH-RGURZIINSA-N
XLogP2.11
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl (6S)-7-cyano-6-methyl-8-oxo-5-azaspiro[2.5]octane-5-carboxylate with MolForge

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Related Compounds

6-O-benzyl 2-O-tert-butyl (7S)-8-cyano-7-methyl-9-oxo-2,6-diazaspiro[3.5]nonane-2,6-dicarboxylate
CID 177273204
tert-butyl (2S)-3-cyano-2-methyl-4,5-dioxopiperidine-1-carboxylate
CID 176644891
tert-butyl 2-cyano-4,4-difluoropyrrolidine-1-carboxylate
CID 74349844
tert-butyl 5-cyano-2,2-dimethylmorpholine-4-carboxylate
CID 155291753
tert-butyl (2S)-3-cyano-5-ethenyl-2-methyl-4-(oxomethylidene)piperidine-1-carboxylate
CID 178053764
tert-butyl (3aR,4R,7aS)-4-cyano-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate
CID 130889436
tert-butyl 1-cyano-9,9-dimethyl-8-oxo-2-azaspiro[4.4]nonane-2-carboxylate
CID 175544669
tert-butyl (6S,8S)-8-carbamoyl-11-oxo-9,12-diazadispiro[2.2.46.23]dodecane-9-carboxylate
CID 175903341
tert-butyl 3-cyano-2-hydroxypyrrolidine-1-carboxylate
CID 129031348
tert-butyl (3R)-2,3-dimethylazetidine-1-carboxylate
CID 174284070
tert-butyl (3S,4R)-3-cyano-4-methylpyrrolidine-1-carboxylate
CID 58030017
methyl 3-cyano-2-methyl-4-oxopyrrolidine-1-carboxylate
CID 83846711

Frequently Asked Questions

What is the IUPAC name of tert-butyl (6S)-7-cyano-6-methyl-8-oxo-5-azaspiro[2.5]octane-5-carboxylate?
The IUPAC name of tert-butyl (6S)-7-cyano-6-methyl-8-oxo-5-azaspiro[2.5]octane-5-carboxylate (CID 176798374) is tert-butyl (6S)-7-cyano-6-methyl-8-oxo-5-azaspiro[2.5]octane-5-carboxylate.
What is the SMILES notation for tert-butyl (6S)-7-cyano-6-methyl-8-oxo-5-azaspiro[2.5]octane-5-carboxylate?
The canonical SMILES for tert-butyl (6S)-7-cyano-6-methyl-8-oxo-5-azaspiro[2.5]octane-5-carboxylate is C[C@H]1C(C#N)C(=O)C2(CC2)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (6S)-7-cyano-6-methyl-8-oxo-5-azaspiro[2.5]octane-5-carboxylate?
The InChIKey is JPEFLOWOTDHFJH-RGURZIINSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-9-10(7-15)11(17)14(5-6-14)8-16(9)12(18)19-13(2,3)4/h9-10H,5-6,8H2,1-4H3/t9-,10?/m0/s1.
What are the key properties of tert-butyl (6S)-7-cyano-6-methyl-8-oxo-5-azaspiro[2.5]octane-5-carboxylate?
tert-butyl (6S)-7-cyano-6-methyl-8-oxo-5-azaspiro[2.5]octane-5-carboxylate has a molecular weight of 264.32 g/mol, XLogP of 2.11, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (6S)-7-cyano-6-methyl-8-oxo-5-azaspiro[2.5]octane-5-carboxylate is sourced from PubChem (CID 176798374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).