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

C22H33NO5 — CID 101462949

IUPACtert-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
SMILESCc1ccc(O)cc1[C@]12OO[C@@]1(C(C)(C)C)C(C)(C)CN2C(=O)OC(C)(C)C
InChIInChI=1S/C22H33NO5/c1-14-10-11-15(24)12-16(14)21-22(28-27-21,18(2,3)4)20(8,9)13-23(21)17(25)26-19(5,6)7/h10-12,24H,13H2,1-9H3/t21-,22-/m0/s1
InChIKeyNSEUVAATDANBFB-VXKWHMMOSA-N
MW391.51 g/mol
LogP4.88
Rot. Bonds1

About 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

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 (PubChem CID 101462949) has the molecular formula C22H33NO5 and a molecular weight of 391.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID101462949
Molecular FormulaC22H33NO5
Molecular Weight391.51 g/mol
Exact Mass391.24
IUPAC Nametert-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
SMILESCc1ccc(O)cc1[C@]12OO[C@@]1(C(C)(C)C)C(C)(C)CN2C(=O)OC(C)(C)C
InChIInChI=1S/C22H33NO5/c1-14-10-11-15(24)12-16(14)21-22(28-27-21,18(2,3)4)20(8,9)13-23(21)17(25)26-19(5,6)7/h10-12,24H,13H2,1-9H3/t21-,22-/m0/s1
InChIKeyNSEUVAATDANBFB-VXKWHMMOSA-N
XLogP4.88
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.51
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

tert-butyl (1S,5S)-1-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-5-tert-butyl-4,4-dimethyl-6,7-dioxa-2-azabicyclo[3.2.0]heptane-2-carboxylate
CID 136880120
tert-butyl 6'-hydroxy-3',3',4'-trimethylspiro[cyclohexane-1,1'-isoindole]-2'-carboxylate
CID 129071562
tert-butyl 3-(4-hydroxy-2-methylphenyl)-4-oxopiperidine-1-carboxylate
CID 66724451
tert-butyl 6-hydroxy-2-methyl-2,3-dihydroindole-1-carboxylate
CID 130067891
tert-butyl 8-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
CID 59403455
tert-butyl (2S)-2-carbamoyl-6-hydroxy-2,3-dihydroindole-1-carboxylate
CID 139568880
tert-butyl 4,4-dimethyl-2-(2-methylphenyl)pyrrolidine-1-carboxylate
CID 164551205
2-O-tert-butyl 1-O-ethyl 7-hydroxy-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate
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tert-butyl (4S)-4,7-dihydroxyspiro[3,4-dihydrochromene-2,3'-azetidine]-1'-carboxylate
CID 129498949
tert-butyl 7a-ethyl-4-hydroxy-2,7-dihydro-1aH-naphtho[2,3-b]azirine-1-carboxylate
CID 89400444
6-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 58902236
tert-butyl (4S)-4-(4-hydroxyphenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(O)cc1[C@]12OO[C@@]1(C(C)(C)C)C(C)(C)CN2C(=O)OC(C)(C)C.
What is the InChIKey of 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?
The InChIKey is NSEUVAATDANBFB-VXKWHMMOSA-N. The full InChI is InChI=1S/C22H33NO5/c1-14-10-11-15(24)12-16(14)21-22(28-27-21,18(2,3)4)20(8,9)13-23(21)17(25)26-19(5,6)7/h10-12,24H,13H2,1-9H3/t21-,22-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 391.51 g/mol, XLogP of 4.88, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 101462949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).