tert-butyl 6'-hydroxy-3',3',4'-trimethylspiro[cyclohexane-1,1'-isoindole]-2'-carboxylate

C21H31NO3 — CID 129071562

IUPACtert-butyl 6'-hydroxy-3',3',4'-trimethylspiro[cyclohexane-1,1'-isoindole]-2'-carboxylate
SMILESCc1cc(O)cc2c1C(C)(C)N(C(=O)OC(C)(C)C)C21CCCCC1
InChIInChI=1S/C21H31NO3/c1-14-12-15(23)13-16-17(14)20(5,6)22(18(24)25-19(2,3)4)21(16)10-8-7-9-11-21/h12-13,23H,7-11H2,1-6H3
InChIKeyNCMCGMRFIZVSQF-UHFFFAOYSA-N
MW345.48 g/mol
LogP5.35
Rot. Bonds

About tert-butyl 6'-hydroxy-3',3',4'-trimethylspiro[cyclohexane-1,1'-isoindole]-2'-carboxylate

tert-butyl 6'-hydroxy-3',3',4'-trimethylspiro[cyclohexane-1,1'-isoindole]-2'-carboxylate (PubChem CID 129071562) has the molecular formula C21H31NO3 and a molecular weight of 345.48 g/mol. Its IUPAC name is tert-butyl 6'-hydroxy-3',3',4'-trimethylspiro[cyclohexane-1,1'-isoindole]-2'-carboxylate.

Molecular Properties

Compound Nametert-butyl 6'-hydroxy-3',3',4'-trimethylspiro[cyclohexane-1,1'-isoindole]-2'-carboxylate
PubChem CID129071562
Molecular FormulaC21H31NO3
Molecular Weight345.48 g/mol
Exact Mass345.23
IUPAC Nametert-butyl 6'-hydroxy-3',3',4'-trimethylspiro[cyclohexane-1,1'-isoindole]-2'-carboxylate
SMILESCc1cc(O)cc2c1C(C)(C)N(C(=O)OC(C)(C)C)C21CCCCC1
InChIInChI=1S/C21H31NO3/c1-14-12-15(23)13-16-17(14)20(5,6)22(18(24)25-19(2,3)4)21(16)10-8-7-9-11-21/h12-13,23H,7-11H2,1-6H3
InChIKeyNCMCGMRFIZVSQF-UHFFFAOYSA-N
XLogP5.35
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.48
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 6'-[[6-(cyclopropanecarbonylamino)-5-methylpyrimidin-4-yl]amino]-3',3',4'-trimethylspiro[cyclohexane-1,1'-isoindole]-2'-carboxylate
CID 129071419
tert-butyl (1S,5S)-5-tert-butyl-1-(5-hydroxy-2-methylphenyl)-4,4-dimethyl-6,7-dioxa-2-azabicyclo[3.2.0]heptane-2-carboxylate
CID 101462949
tert-butyl 3-methyl-5-oxo-1,4-diazaspiro[5.6]dodecane-1-carboxylate
CID 143944951
tert-butyl (2R)-2-(hydroxymethyl)-2-methylazepane-1-carboxylate
CID 129462520
tert-butyl 12-oxo-1,11-diazaspiro[5.6]dodecane-1-carboxylate
CID 139383963
tert-butyl 2-methyl-2-phenylazepane-1-carboxylate
CID 135033621
tert-butyl (9S,10R)-9,10-dihydroxy-7-azaspiro[4.6]undecane-7-carboxylate
CID 178194398
tert-butyl 2-(2,3-difluorophenyl)-2-(fluoromethyl)piperidine-1-carboxylate
CID 135390684
tert-butyl 2-chloro-5,5-dihydroxy-4-methyl-7,8-dihydro-1,6-naphthyridine-6-carboxylate
CID 144518623
tert-butyl (2S,6R)-1,7-dimethyl-3,5-dioxo-4-oxa-10-azatricyclo[5.2.1.02,6]decane-10-carboxylate
CID 58745849
tert-butyl 2-amino-2-methylpiperidine-1-carboxylate
CID 69118170
1-O-tert-butyl 2-O,6-O-dimethyl (2S,6R)-2,6-dimethylpiperidine-1,2,6-tricarboxylate
CID 15212625

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6'-hydroxy-3',3',4'-trimethylspiro[cyclohexane-1,1'-isoindole]-2'-carboxylate?
The IUPAC name of tert-butyl 6'-hydroxy-3',3',4'-trimethylspiro[cyclohexane-1,1'-isoindole]-2'-carboxylate (CID 129071562) is tert-butyl 6'-hydroxy-3',3',4'-trimethylspiro[cyclohexane-1,1'-isoindole]-2'-carboxylate.
What is the SMILES notation for tert-butyl 6'-hydroxy-3',3',4'-trimethylspiro[cyclohexane-1,1'-isoindole]-2'-carboxylate?
The canonical SMILES for tert-butyl 6'-hydroxy-3',3',4'-trimethylspiro[cyclohexane-1,1'-isoindole]-2'-carboxylate is Cc1cc(O)cc2c1C(C)(C)N(C(=O)OC(C)(C)C)C21CCCCC1.
What is the InChIKey of tert-butyl 6'-hydroxy-3',3',4'-trimethylspiro[cyclohexane-1,1'-isoindole]-2'-carboxylate?
The InChIKey is NCMCGMRFIZVSQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NO3/c1-14-12-15(23)13-16-17(14)20(5,6)22(18(24)25-19(2,3)4)21(16)10-8-7-9-11-21/h12-13,23H,7-11H2,1-6H3.
What are the key properties of tert-butyl 6'-hydroxy-3',3',4'-trimethylspiro[cyclohexane-1,1'-isoindole]-2'-carboxylate?
tert-butyl 6'-hydroxy-3',3',4'-trimethylspiro[cyclohexane-1,1'-isoindole]-2'-carboxylate has a molecular weight of 345.48 g/mol, XLogP of 5.35, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6'-hydroxy-3',3',4'-trimethylspiro[cyclohexane-1,1'-isoindole]-2'-carboxylate is sourced from PubChem (CID 129071562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).