tert-butyl (1R,5S)-6-(hydroxymethyl)-3-azabicyclo[3.1.1]heptane-3-carboxylate

C12H21NO3 — CID 97294954

IUPACtert-butyl (1R,5S)-6-(hydroxymethyl)-3-azabicyclo[3.1.1]heptane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H]2C[C@@H](C1)C2CO
InChIInChI=1S/C12H21NO3/c1-12(2,3)16-11(15)13-5-8-4-9(6-13)10(8)7-14/h8-10,14H,4-7H2,1-3H3/t8-,9+,10?
InChIKeyXDTLBQKKUHTYLG-ULKQDVFKSA-N
MW227.30 g/mol
LogP1.48
Rot. Bonds1

About tert-butyl (1R,5S)-6-(hydroxymethyl)-3-azabicyclo[3.1.1]heptane-3-carboxylate

tert-butyl (1R,5S)-6-(hydroxymethyl)-3-azabicyclo[3.1.1]heptane-3-carboxylate (PubChem CID 97294954) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is tert-butyl (1R,5S)-6-(hydroxymethyl)-3-azabicyclo[3.1.1]heptane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,5S)-6-(hydroxymethyl)-3-azabicyclo[3.1.1]heptane-3-carboxylate
PubChem CID97294954
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Nametert-butyl (1R,5S)-6-(hydroxymethyl)-3-azabicyclo[3.1.1]heptane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H]2C[C@@H](C1)C2CO
InChIInChI=1S/C12H21NO3/c1-12(2,3)16-11(15)13-5-8-4-9(6-13)10(8)7-14/h8-10,14H,4-7H2,1-3H3/t8-,9+,10?
InChIKeyXDTLBQKKUHTYLG-ULKQDVFKSA-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

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Related Compounds

tert-butyl 9-(hydroxymethyl)-7-oxo-3-azabicyclo[3.3.1]nonane-3-carboxylate
CID 115050185
tert-butyl 3-azabicyclo[3.1.0]hexane-3-carboxylate;ethane
CID 164877477
tert-butyl 3-[2-(hydroxymethyl)cyclopropyl]azetidine-1-carboxylate
CID 130138495
acetamide;tert-butyl (1R,5S)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 143874394
tert-butyl (3S,4S)-3,4-bis(hydroxymethyl)pyrrolidine-1-carboxylate
CID 59512458
tert-butyl 5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 22594656
tert-butyl 5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate
CID 112547151
tert-butyl (3aR)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 69032277
tert-butyl 9-(2-aminoethyl)-7-methyl-3-azabicyclo[3.3.1]nonane-3-carboxylate
CID 115051928
tert-butyl (1R,5R)-7-(hydroxymethyl)-3-azabicyclo[3.3.1]nonane-3-carboxylate
CID 170075586
tert-butyl 1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate
CID 73171544
tert-butyl (3S,4R)-3-(hydroxymethyl)-4-methylpyrrolidine-1-carboxylate
CID 93077844

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,5S)-6-(hydroxymethyl)-3-azabicyclo[3.1.1]heptane-3-carboxylate?
The IUPAC name of tert-butyl (1R,5S)-6-(hydroxymethyl)-3-azabicyclo[3.1.1]heptane-3-carboxylate (CID 97294954) is tert-butyl (1R,5S)-6-(hydroxymethyl)-3-azabicyclo[3.1.1]heptane-3-carboxylate.
What is the SMILES notation for tert-butyl (1R,5S)-6-(hydroxymethyl)-3-azabicyclo[3.1.1]heptane-3-carboxylate?
The canonical SMILES for tert-butyl (1R,5S)-6-(hydroxymethyl)-3-azabicyclo[3.1.1]heptane-3-carboxylate is CC(C)(C)OC(=O)N1C[C@H]2C[C@@H](C1)C2CO.
What is the InChIKey of tert-butyl (1R,5S)-6-(hydroxymethyl)-3-azabicyclo[3.1.1]heptane-3-carboxylate?
The InChIKey is XDTLBQKKUHTYLG-ULKQDVFKSA-N. The full InChI is InChI=1S/C12H21NO3/c1-12(2,3)16-11(15)13-5-8-4-9(6-13)10(8)7-14/h8-10,14H,4-7H2,1-3H3/t8-,9+,10?.
What are the key properties of tert-butyl (1R,5S)-6-(hydroxymethyl)-3-azabicyclo[3.1.1]heptane-3-carboxylate?
tert-butyl (1R,5S)-6-(hydroxymethyl)-3-azabicyclo[3.1.1]heptane-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,5S)-6-(hydroxymethyl)-3-azabicyclo[3.1.1]heptane-3-carboxylate is sourced from PubChem (CID 97294954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).