tert-butyl 4-hydroxy-7-azabicyclo[4.2.0]octane-7-carboxylate

C12H21NO3 — CID 58739328

IUPACtert-butyl 4-hydroxy-7-azabicyclo[4.2.0]octane-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CCC(O)CC21
InChIInChI=1S/C12H21NO3/c1-12(2,3)16-11(15)13-7-8-4-5-9(14)6-10(8)13/h8-10,14H,4-7H2,1-3H3
InChIKeyGGFGKNRYFZPARE-UHFFFAOYSA-N
MW227.30 g/mol
LogP1.77
Rot. Bonds

About tert-butyl 4-hydroxy-7-azabicyclo[4.2.0]octane-7-carboxylate

tert-butyl 4-hydroxy-7-azabicyclo[4.2.0]octane-7-carboxylate (PubChem CID 58739328) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is tert-butyl 4-hydroxy-7-azabicyclo[4.2.0]octane-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-hydroxy-7-azabicyclo[4.2.0]octane-7-carboxylate
PubChem CID58739328
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Nametert-butyl 4-hydroxy-7-azabicyclo[4.2.0]octane-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CCC(O)CC21
InChIInChI=1S/C12H21NO3/c1-12(2,3)16-11(15)13-7-8-4-5-9(14)6-10(8)13/h8-10,14H,4-7H2,1-3H3
InChIKeyGGFGKNRYFZPARE-UHFFFAOYSA-N
XLogP1.77
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 3-hydroxy-6-azabicyclo[3.2.0]heptane-6-carboxylate
CID 58739344
tert-butyl (1S,4S)-5-hydroxy-2-azabicyclo[2.1.1]hexane-2-carboxylate
CID 155891978
tert-butyl (1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 95396702
tert-butyl 6-amino-5-hydroxy-2-azabicyclo[2.2.2]octane-2-carboxylate
CID 146675381
1-O-tert-butyl 2-O-methyl (2S,3aS,6R,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate
CID 11460758
tert-butyl (4R)-5-amino-2-azabicyclo[2.1.1]hexane-2-carboxylate
CID 131091392
tert-butyl 4-amino-2-azabicyclo[4.1.0]heptane-2-carboxylate
CID 117045380
tert-butyl 4-hydroxy-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 130204248
2-O-tert-butyl 5-O,6-O-dimethyl (1S,4R,5R,6R)-2-azabicyclo[2.2.2]octane-2,5,6-tricarboxylate
CID 101100230
ditert-butyl 3-hydroxy-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrole-1,5-dicarboxylate
CID 10664049
tert-butyl (2R,4S)-4-hydroxy-2-methylpiperidine-1-carboxylate
CID 18653318
2-O-tert-butyl 5-O-methyl (1R,4S,5R)-2-azabicyclo[2.1.1]hexane-2,5-dicarboxylate
CID 130883440

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-hydroxy-7-azabicyclo[4.2.0]octane-7-carboxylate?
The IUPAC name of tert-butyl 4-hydroxy-7-azabicyclo[4.2.0]octane-7-carboxylate (CID 58739328) is tert-butyl 4-hydroxy-7-azabicyclo[4.2.0]octane-7-carboxylate.
What is the SMILES notation for tert-butyl 4-hydroxy-7-azabicyclo[4.2.0]octane-7-carboxylate?
The canonical SMILES for tert-butyl 4-hydroxy-7-azabicyclo[4.2.0]octane-7-carboxylate is CC(C)(C)OC(=O)N1CC2CCC(O)CC21.
What is the InChIKey of tert-butyl 4-hydroxy-7-azabicyclo[4.2.0]octane-7-carboxylate?
The InChIKey is GGFGKNRYFZPARE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3/c1-12(2,3)16-11(15)13-7-8-4-5-9(14)6-10(8)13/h8-10,14H,4-7H2,1-3H3.
What are the key properties of tert-butyl 4-hydroxy-7-azabicyclo[4.2.0]octane-7-carboxylate?
tert-butyl 4-hydroxy-7-azabicyclo[4.2.0]octane-7-carboxylate has a molecular weight of 227.30 g/mol, XLogP of 1.77, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-hydroxy-7-azabicyclo[4.2.0]octane-7-carboxylate is sourced from PubChem (CID 58739328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).