tert-butyl (1R,5R,6R)-6-(hydroxymethyl)-1-methyl-3-azabicyclo[3.1.0]hexane-3-carboxylate

C12H21NO3 — CID 90183766

IUPACtert-butyl (1R,5R,6R)-6-(hydroxymethyl)-1-methyl-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2[C@@H](CO)[C@]2(C)C1
InChIInChI=1S/C12H21NO3/c1-11(2,3)16-10(15)13-5-8-9(6-14)12(8,4)7-13/h8-9,14H,5-7H2,1-4H3/t8-,9-,12-/m1/s1
InChIKeySMAZYFWYZPTAHH-KBVBSXBZSA-N
MW227.30 g/mol
LogP1.48
Rot. Bonds1

About tert-butyl (1R,5R,6R)-6-(hydroxymethyl)-1-methyl-3-azabicyclo[3.1.0]hexane-3-carboxylate

tert-butyl (1R,5R,6R)-6-(hydroxymethyl)-1-methyl-3-azabicyclo[3.1.0]hexane-3-carboxylate (PubChem CID 90183766) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is tert-butyl (1R,5R,6R)-6-(hydroxymethyl)-1-methyl-3-azabicyclo[3.1.0]hexane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,5R,6R)-6-(hydroxymethyl)-1-methyl-3-azabicyclo[3.1.0]hexane-3-carboxylate
PubChem CID90183766
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Nametert-butyl (1R,5R,6R)-6-(hydroxymethyl)-1-methyl-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2[C@@H](CO)[C@]2(C)C1
InChIInChI=1S/C12H21NO3/c1-11(2,3)16-10(15)13-5-8-9(6-14)12(8,4)7-13/h8-9,14H,5-7H2,1-4H3/t8-,9-,12-/m1/s1
InChIKeySMAZYFWYZPTAHH-KBVBSXBZSA-N
XLogP1.48
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl (1R,5R,6R)-6-(hydroxymethyl)-1-methyl-3-azabicyclo[3.1.0]hexane-3-carboxylate with MolForge

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Related Compounds

tert-butyl 4-(2-hydroxyethyl)-3,3-dimethylpyrrolidine-1-carboxylate
CID 155820839
tert-butyl 5-(hydroxymethyl)-3,3-dimethylpiperazine-1-carboxylate
CID 155215367
tert-butyl (1R,5S)-6-fluoro-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 175936343
tert-butyl 6-fluoro-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 146464347
tert-butyl (3S,4S)-3,4-bis(hydroxymethyl)pyrrolidine-1-carboxylate
CID 59512458
tert-butyl (4S)-4-hydroxy-3,3-dimethylpyrrolidine-1-carboxylate
CID 118369273
tert-butyl (3S,4S,5R)-3,4,5-trihydroxy-3-(hydroxymethyl)piperidine-1-carboxylate
CID 131228157
tert-butyl (3R,4R)-3-(hydroxymethyl)-3-methyl-4-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 124634045
tert-butyl 3-hydroxy-3,4-dimethylpyrrolidine-1-carboxylate
CID 130792843
tert-butyl (3R)-3-fluoro-3-(hydroxymethyl)-4-methylpyrrolidine-1-carboxylate
CID 138112305
tert-butyl 2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-5-(hydroxymethyl)-2,7-diazaspiro[3.4]octane-7-carboxylate
CID 170756961
tert-butyl (3R,4R)-3,4-dihydroxypyrrolidine-1-carboxylate
CID 54062816

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,5R,6R)-6-(hydroxymethyl)-1-methyl-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The IUPAC name of tert-butyl (1R,5R,6R)-6-(hydroxymethyl)-1-methyl-3-azabicyclo[3.1.0]hexane-3-carboxylate (CID 90183766) is tert-butyl (1R,5R,6R)-6-(hydroxymethyl)-1-methyl-3-azabicyclo[3.1.0]hexane-3-carboxylate.
What is the SMILES notation for tert-butyl (1R,5R,6R)-6-(hydroxymethyl)-1-methyl-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The canonical SMILES for tert-butyl (1R,5R,6R)-6-(hydroxymethyl)-1-methyl-3-azabicyclo[3.1.0]hexane-3-carboxylate is CC(C)(C)OC(=O)N1C[C@@H]2[C@@H](CO)[C@]2(C)C1.
What is the InChIKey of tert-butyl (1R,5R,6R)-6-(hydroxymethyl)-1-methyl-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The InChIKey is SMAZYFWYZPTAHH-KBVBSXBZSA-N. The full InChI is InChI=1S/C12H21NO3/c1-11(2,3)16-10(15)13-5-8-9(6-14)12(8,4)7-13/h8-9,14H,5-7H2,1-4H3/t8-,9-,12-/m1/s1.
What are the key properties of tert-butyl (1R,5R,6R)-6-(hydroxymethyl)-1-methyl-3-azabicyclo[3.1.0]hexane-3-carboxylate?
tert-butyl (1R,5R,6R)-6-(hydroxymethyl)-1-methyl-3-azabicyclo[3.1.0]hexane-3-carboxylate has a molecular weight of 227.30 g/mol, XLogP of 1.48, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,5R,6R)-6-(hydroxymethyl)-1-methyl-3-azabicyclo[3.1.0]hexane-3-carboxylate is sourced from PubChem (CID 90183766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).