tert-butyl (1S,6R)-3'-methyl-7-oxospiro[2-azabicyclo[4.2.0]octane-8,1'-cyclobutane]-2-carboxylate

C16H25NO3 — CID 165446853

IUPACtert-butyl (1S,6R)-3'-methyl-7-oxospiro[2-azabicyclo[4.2.0]octane-8,1'-cyclobutane]-2-carboxylate
SMILESCC1CC2(C1)C(=O)[C@@H]1CCCN(C(=O)OC(C)(C)C)[C@@H]12
InChIInChI=1S/C16H25NO3/c1-10-8-16(9-10)12-11(13(16)18)6-5-7-17(12)14(19)20-15(2,3)4/h10-12H,5-9H2,1-4H3/t10?,11-,12+,16?/m1/s1
InChIKeyWRHVEDXICVXLRG-QNGPIJNLSA-N
MW279.38 g/mol
LogP3.00
Rot. Bonds

About tert-butyl (1S,6R)-3'-methyl-7-oxospiro[2-azabicyclo[4.2.0]octane-8,1'-cyclobutane]-2-carboxylate

tert-butyl (1S,6R)-3'-methyl-7-oxospiro[2-azabicyclo[4.2.0]octane-8,1'-cyclobutane]-2-carboxylate (PubChem CID 165446853) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is tert-butyl (1S,6R)-3'-methyl-7-oxospiro[2-azabicyclo[4.2.0]octane-8,1'-cyclobutane]-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,6R)-3'-methyl-7-oxospiro[2-azabicyclo[4.2.0]octane-8,1'-cyclobutane]-2-carboxylate
PubChem CID165446853
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC Nametert-butyl (1S,6R)-3'-methyl-7-oxospiro[2-azabicyclo[4.2.0]octane-8,1'-cyclobutane]-2-carboxylate
SMILESCC1CC2(C1)C(=O)[C@@H]1CCCN(C(=O)OC(C)(C)C)[C@@H]12
InChIInChI=1S/C16H25NO3/c1-10-8-16(9-10)12-11(13(16)18)6-5-7-17(12)14(19)20-15(2,3)4/h10-12H,5-9H2,1-4H3/t10?,11-,12+,16?/m1/s1
InChIKeyWRHVEDXICVXLRG-QNGPIJNLSA-N
XLogP3.00
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl (1S,6R)-3'-methyl-7-oxospiro[2-azabicyclo[4.2.0]octane-8,1'-cyclobutane]-2-carboxylate with MolForge

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Related Compounds

tert-butyl 7-oxo-2-azabicyclo[4.2.0]octane-2-carboxylate
CID 58739322
tert-butyl (2R)-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]pyrrolidine-1-carboxylate
CID 101323143
tert-butyl (2R,3R)-3-amino-2-methylpiperidine-1-carboxylate;hydrochloride
CID 166638368
tert-butyl (2R,3S)-3-hydroxy-2-methylpiperidine-1-carboxylate
CID 11148613
tert-butyl (2S)-2-(methylamino)pyrrolidine-1-carboxylate
CID 68972263
tert-butyl 9-methyl-1,4-diazabicyclo[3.3.1]nonane-4-carboxylate
CID 144976888
tert-butyl (1R,7R)-8,8-difluoro-2-azabicyclo[5.1.0]octane-2-carboxylate
CID 98115602
tert-butyl 2-(8-oxospiro[4.5]decan-9-yl)pyrrolidine-1-carboxylate
CID 104978890
tert-butyl 5-oxo-2,3,4,4a,6,7,8,8a-octahydro-1,7-naphthyridine-1-carboxylate
CID 83671533
tert-butyl 2-methylpiperidine-1-carboxylate;ethane
CID 153328823
(2R,3S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid;(2S,3R)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 163339159
tert-butyl (2R)-2-[(1S)-1-hydroxyethyl]pyrrolidine-1-carboxylate
CID 95566963

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,6R)-3'-methyl-7-oxospiro[2-azabicyclo[4.2.0]octane-8,1'-cyclobutane]-2-carboxylate?
The IUPAC name of tert-butyl (1S,6R)-3'-methyl-7-oxospiro[2-azabicyclo[4.2.0]octane-8,1'-cyclobutane]-2-carboxylate (CID 165446853) is tert-butyl (1S,6R)-3'-methyl-7-oxospiro[2-azabicyclo[4.2.0]octane-8,1'-cyclobutane]-2-carboxylate.
What is the SMILES notation for tert-butyl (1S,6R)-3'-methyl-7-oxospiro[2-azabicyclo[4.2.0]octane-8,1'-cyclobutane]-2-carboxylate?
The canonical SMILES for tert-butyl (1S,6R)-3'-methyl-7-oxospiro[2-azabicyclo[4.2.0]octane-8,1'-cyclobutane]-2-carboxylate is CC1CC2(C1)C(=O)[C@@H]1CCCN(C(=O)OC(C)(C)C)[C@@H]12.
What is the InChIKey of tert-butyl (1S,6R)-3'-methyl-7-oxospiro[2-azabicyclo[4.2.0]octane-8,1'-cyclobutane]-2-carboxylate?
The InChIKey is WRHVEDXICVXLRG-QNGPIJNLSA-N. The full InChI is InChI=1S/C16H25NO3/c1-10-8-16(9-10)12-11(13(16)18)6-5-7-17(12)14(19)20-15(2,3)4/h10-12H,5-9H2,1-4H3/t10?,11-,12+,16?/m1/s1.
What are the key properties of tert-butyl (1S,6R)-3'-methyl-7-oxospiro[2-azabicyclo[4.2.0]octane-8,1'-cyclobutane]-2-carboxylate?
tert-butyl (1S,6R)-3'-methyl-7-oxospiro[2-azabicyclo[4.2.0]octane-8,1'-cyclobutane]-2-carboxylate has a molecular weight of 279.38 g/mol, XLogP of 3.00, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,6R)-3'-methyl-7-oxospiro[2-azabicyclo[4.2.0]octane-8,1'-cyclobutane]-2-carboxylate is sourced from PubChem (CID 165446853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).