tert-butyl (1R,5R)-7-(hydroxymethyl)-3-azabicyclo[3.3.1]nonane-3-carboxylate

C14H25NO3 — CID 170075586

IUPACtert-butyl (1R,5R)-7-(hydroxymethyl)-3-azabicyclo[3.3.1]nonane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H]2CC(CO)C[C@@H](C2)C1
InChIInChI=1S/C14H25NO3/c1-14(2,3)18-13(17)15-7-10-4-11(8-15)6-12(5-10)9-16/h10-12,16H,4-9H2,1-3H3/t10-,11-/m1/s1
InChIKeyAMWZJAYWYLAVCO-GHMZBOCLSA-N
MW255.36 g/mol
LogP2.26
Rot. Bonds1

About tert-butyl (1R,5R)-7-(hydroxymethyl)-3-azabicyclo[3.3.1]nonane-3-carboxylate

tert-butyl (1R,5R)-7-(hydroxymethyl)-3-azabicyclo[3.3.1]nonane-3-carboxylate (PubChem CID 170075586) has the molecular formula C14H25NO3 and a molecular weight of 255.36 g/mol. Its IUPAC name is tert-butyl (1R,5R)-7-(hydroxymethyl)-3-azabicyclo[3.3.1]nonane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,5R)-7-(hydroxymethyl)-3-azabicyclo[3.3.1]nonane-3-carboxylate
PubChem CID170075586
Molecular FormulaC14H25NO3
Molecular Weight255.36 g/mol
Exact Mass255.18
IUPAC Nametert-butyl (1R,5R)-7-(hydroxymethyl)-3-azabicyclo[3.3.1]nonane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H]2CC(CO)C[C@@H](C2)C1
InChIInChI=1S/C14H25NO3/c1-14(2,3)18-13(17)15-7-10-4-11(8-15)6-12(5-10)9-16/h10-12,16H,4-9H2,1-3H3/t10-,11-/m1/s1
InChIKeyAMWZJAYWYLAVCO-GHMZBOCLSA-N
XLogP2.26
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (3R,5S)-3-(hydroxymethyl)-5-methylpiperidine-1-carboxylate
CID 118006982
tert-butyl (3S,4S)-3,4-bis(hydroxymethyl)pyrrolidine-1-carboxylate
CID 59512458
3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.3.1]nonane-7-carboxylate
CID 74420433
tert-butyl 3-(hydroxymethyl)azetidine-1-carboxylate;2-methylpentane
CID 174865943
tert-butyl (1S,5S)-7-oxo-3-azabicyclo[3.3.1]nonane-3-carboxylate
CID 98053658
tert-butyl (3R)-3-hydroxy-8-azabicyclo[4.3.1]decane-8-carboxylate
CID 146663971
tert-butyl (1R,5S)-6-(hydroxymethyl)-3-azabicyclo[3.1.1]heptane-3-carboxylate
CID 97294954
tert-butyl 7-(5-hydroxypentyl)-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 101261817
tert-butyl 3-[2-(hydroxymethyl)cyclopropyl]azetidine-1-carboxylate
CID 130138495
tert-butyl (3S,4R)-3-(hydroxymethyl)-4-methylpyrrolidine-1-carboxylate
CID 93077844
tert-butyl 3-(3-aminocyclobutyl)azetidine-1-carboxylate
CID 155890892
tert-butyl 3-azabicyclo[3.1.0]hexane-3-carboxylate;ethane
CID 164877477

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,5R)-7-(hydroxymethyl)-3-azabicyclo[3.3.1]nonane-3-carboxylate?
The IUPAC name of tert-butyl (1R,5R)-7-(hydroxymethyl)-3-azabicyclo[3.3.1]nonane-3-carboxylate (CID 170075586) is tert-butyl (1R,5R)-7-(hydroxymethyl)-3-azabicyclo[3.3.1]nonane-3-carboxylate.
What is the SMILES notation for tert-butyl (1R,5R)-7-(hydroxymethyl)-3-azabicyclo[3.3.1]nonane-3-carboxylate?
The canonical SMILES for tert-butyl (1R,5R)-7-(hydroxymethyl)-3-azabicyclo[3.3.1]nonane-3-carboxylate is CC(C)(C)OC(=O)N1C[C@H]2CC(CO)C[C@@H](C2)C1.
What is the InChIKey of tert-butyl (1R,5R)-7-(hydroxymethyl)-3-azabicyclo[3.3.1]nonane-3-carboxylate?
The InChIKey is AMWZJAYWYLAVCO-GHMZBOCLSA-N. The full InChI is InChI=1S/C14H25NO3/c1-14(2,3)18-13(17)15-7-10-4-11(8-15)6-12(5-10)9-16/h10-12,16H,4-9H2,1-3H3/t10-,11-/m1/s1.
What are the key properties of tert-butyl (1R,5R)-7-(hydroxymethyl)-3-azabicyclo[3.3.1]nonane-3-carboxylate?
tert-butyl (1R,5R)-7-(hydroxymethyl)-3-azabicyclo[3.3.1]nonane-3-carboxylate has a molecular weight of 255.36 g/mol, XLogP of 2.26, 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)-7-(hydroxymethyl)-3-azabicyclo[3.3.1]nonane-3-carboxylate is sourced from PubChem (CID 170075586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).