tert-butyl 4-(hydroxymethyl)-1-methyl-2-azabicyclo[2.1.1]hexane-2-carboxylate

C12H21NO3 — CID 178200336

IUPACtert-butyl 4-(hydroxymethyl)-1-methyl-2-azabicyclo[2.1.1]hexane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CO)CC1(C)C2
InChIInChI=1S/C12H21NO3/c1-10(2,3)16-9(15)13-7-12(8-14)5-11(13,4)6-12/h14H,5-8H2,1-4H3
InChIKeyHRVJYVQSWJRGKR-UHFFFAOYSA-N
MW227.30 g/mol
LogP1.77
Rot. Bonds1

About tert-butyl 4-(hydroxymethyl)-1-methyl-2-azabicyclo[2.1.1]hexane-2-carboxylate

tert-butyl 4-(hydroxymethyl)-1-methyl-2-azabicyclo[2.1.1]hexane-2-carboxylate (PubChem CID 178200336) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is tert-butyl 4-(hydroxymethyl)-1-methyl-2-azabicyclo[2.1.1]hexane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(hydroxymethyl)-1-methyl-2-azabicyclo[2.1.1]hexane-2-carboxylate
PubChem CID178200336
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Nametert-butyl 4-(hydroxymethyl)-1-methyl-2-azabicyclo[2.1.1]hexane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CO)CC1(C)C2
InChIInChI=1S/C12H21NO3/c1-10(2,3)16-9(15)13-7-12(8-14)5-11(13,4)6-12/h14H,5-8H2,1-4H3
InChIKeyHRVJYVQSWJRGKR-UHFFFAOYSA-N
XLogP1.77
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 ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 4,4-difluoro-2-(hydroxymethyl)-2-methylpyrrolidine-1-carboxylate
CID 118992770
tert-butyl 4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(hydroxymethyl)-2-azabicyclo[2.1.1]hexane-2-carboxylate
CID 174039842
(2S)-2-ethyl-4,4-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 123588161
tert-butyl 4-cyano-1-(hydroxymethyl)-2-azabicyclo[2.1.1]hexane-2-carboxylate
CID 156704529
tert-butyl (5R)-5-(hydroxymethyl)-5-methyl-2H-pyrrole-1-carboxylate
CID 169101015
tert-butyl 1-(hydroxymethyl)-5-(methoxymethyl)-2-azabicyclo[3.1.1]heptane-2-carboxylate
CID 165453948
tert-butyl (2R)-2-(hydroxymethyl)-2-methylazepane-1-carboxylate
CID 129462520
tert-butyl 4-hydroxy-2-(hydroxymethyl)-2-methylpyrrolidine-1-carboxylate
CID 126838253
tert-butyl (2R,4S)-4-hydroxy-2-(hydroxymethyl)-2-methylpyrrolidine-1-carboxylate
CID 125424082
tert-butyl (2S,4R)-2-(hydroxymethyl)-2,4-dimethylpyrrolidine-1-carboxylate
CID 175637282
tert-butyl 2-(hydroxymethyl)-2,5,5-trimethylpyrrolidine-1-carboxylate
CID 117274671
ditert-butyl 4,4,6,6-tetramethyldiazepane-1,2-dicarboxylate
CID 143288061

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(hydroxymethyl)-1-methyl-2-azabicyclo[2.1.1]hexane-2-carboxylate?
The IUPAC name of tert-butyl 4-(hydroxymethyl)-1-methyl-2-azabicyclo[2.1.1]hexane-2-carboxylate (CID 178200336) is tert-butyl 4-(hydroxymethyl)-1-methyl-2-azabicyclo[2.1.1]hexane-2-carboxylate.
What is the SMILES notation for tert-butyl 4-(hydroxymethyl)-1-methyl-2-azabicyclo[2.1.1]hexane-2-carboxylate?
The canonical SMILES for tert-butyl 4-(hydroxymethyl)-1-methyl-2-azabicyclo[2.1.1]hexane-2-carboxylate is CC(C)(C)OC(=O)N1CC2(CO)CC1(C)C2.
What is the InChIKey of tert-butyl 4-(hydroxymethyl)-1-methyl-2-azabicyclo[2.1.1]hexane-2-carboxylate?
The InChIKey is HRVJYVQSWJRGKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3/c1-10(2,3)16-9(15)13-7-12(8-14)5-11(13,4)6-12/h14H,5-8H2,1-4H3.
What are the key properties of tert-butyl 4-(hydroxymethyl)-1-methyl-2-azabicyclo[2.1.1]hexane-2-carboxylate?
tert-butyl 4-(hydroxymethyl)-1-methyl-2-azabicyclo[2.1.1]hexane-2-carboxylate has a molecular weight of 227.30 g/mol, XLogP of 1.77, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(hydroxymethyl)-1-methyl-2-azabicyclo[2.1.1]hexane-2-carboxylate is sourced from PubChem (CID 178200336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).