tert-butyl (1R,3S)-3-hydroxy-1-(methoxymethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate

C14H25NO4 — CID 167369877

IUPACtert-butyl (1R,3S)-3-hydroxy-1-(methoxymethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCOC[C@@]12CCC(C[C@H](O)C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C14H25NO4/c1-13(2,3)19-12(17)15-10-5-6-14(15,9-18-4)8-11(16)7-10/h10-11,16H,5-9H2,1-4H3/t10?,11-,14+/m0/s1
InChIKeyNTJLLXHKWHVLDD-SAQKRVJRSA-N
MW271.36 g/mol
LogP1.93
Rot. Bonds2

About tert-butyl (1R,3S)-3-hydroxy-1-(methoxymethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl (1R,3S)-3-hydroxy-1-(methoxymethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 167369877) has the molecular formula C14H25NO4 and a molecular weight of 271.36 g/mol. Its IUPAC name is tert-butyl (1R,3S)-3-hydroxy-1-(methoxymethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,3S)-3-hydroxy-1-(methoxymethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID167369877
Molecular FormulaC14H25NO4
Molecular Weight271.36 g/mol
Exact Mass271.18
IUPAC Nametert-butyl (1R,3S)-3-hydroxy-1-(methoxymethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCOC[C@@]12CCC(C[C@H](O)C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C14H25NO4/c1-13(2,3)19-12(17)15-10-5-6-14(15,9-18-4)8-11(16)7-10/h10-11,16H,5-9H2,1-4H3/t10?,11-,14+/m0/s1
InChIKeyNTJLLXHKWHVLDD-SAQKRVJRSA-N
XLogP1.93
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl (1R,3S)-3-hydroxy-1-(methoxymethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate with MolForge

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Related Compounds

tert-butyl 1-(methoxymethyl)-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxylate
CID 176940212
tert-butyl (1R,2S,4R)-2-hydroxy-1-(hydroxymethyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 130980057
7-O-tert-butyl 1-O-methyl (1R,2R,4S)-2-hydroxy-7-azabicyclo[2.2.1]heptane-1,7-dicarboxylate
CID 101179984
tert-butyl (1S,3R)-3-amino-1-methyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 167370049
tert-butyl 1-[[(2,2,2-trifluoroacetyl)amino]methyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 166137172
tert-butyl (5S)-3-hydroxy-6-azabicyclo[3.1.1]heptane-6-carboxylate
CID 176763808
methyl (1S,2S,4R)-1-(hydroxymethyl)-7-[(1S,2S,4R)-1-(hydroxymethyl)-7-[(2-methylpropan-2-yl)oxycarbonyl]-7-azabicyclo[2.2.1]heptane-2-carbonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 139186977
(1S,2S,4S)-1-(hydroxymethyl)-7-[(1S,2S,4S)-1-(hydroxymethyl)-7-[(2-methylpropan-2-yl)oxycarbonyl]-7-azabicyclo[2.2.1]heptane-2-carbonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 132522267
tert-butyl (5S)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 131632259
tert-butyl 1-(1-hydroxy-2-methylpropan-2-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 67328727
7-O-tert-butyl 1-O-(chloromethyl) 7-azabicyclo[2.2.1]heptane-1,7-dicarboxylate
CID 165439001
tert-butyl 4-amino-2-azabicyclo[2.2.1]heptane-2-carboxylate;hydrochloride
CID 155970912

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,3S)-3-hydroxy-1-(methoxymethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl (1R,3S)-3-hydroxy-1-(methoxymethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 167369877) is tert-butyl (1R,3S)-3-hydroxy-1-(methoxymethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl (1R,3S)-3-hydroxy-1-(methoxymethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl (1R,3S)-3-hydroxy-1-(methoxymethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate is COC[C@@]12CCC(C[C@H](O)C1)N2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (1R,3S)-3-hydroxy-1-(methoxymethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is NTJLLXHKWHVLDD-SAQKRVJRSA-N. The full InChI is InChI=1S/C14H25NO4/c1-13(2,3)19-12(17)15-10-5-6-14(15,9-18-4)8-11(16)7-10/h10-11,16H,5-9H2,1-4H3/t10?,11-,14+/m0/s1.
What are the key properties of tert-butyl (1R,3S)-3-hydroxy-1-(methoxymethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl (1R,3S)-3-hydroxy-1-(methoxymethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 271.36 g/mol, XLogP of 1.93, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,3S)-3-hydroxy-1-(methoxymethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 167369877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).