tert-butyl (1R,2S,4R)-2-hydroxy-1-(hydroxymethyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate

C12H21NO4 — CID 130980057

IUPACtert-butyl (1R,2S,4R)-2-hydroxy-1-(hydroxymethyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2CC[C@@]1(CO)[C@@H](O)C2
InChIInChI=1S/C12H21NO4/c1-11(2,3)17-10(16)13-8-4-5-12(13,7-14)9(15)6-8/h8-9,14-15H,4-7H2,1-3H3/t8-,9+,12-/m1/s1
InChIKeyOQJVGUITYJXCPG-VDDIYKPWSA-N
MW243.30 g/mol
LogP0.88
Rot. Bonds1

About tert-butyl (1R,2S,4R)-2-hydroxy-1-(hydroxymethyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate

tert-butyl (1R,2S,4R)-2-hydroxy-1-(hydroxymethyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate (PubChem CID 130980057) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is tert-butyl (1R,2S,4R)-2-hydroxy-1-(hydroxymethyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,2S,4R)-2-hydroxy-1-(hydroxymethyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate
PubChem CID130980057
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Nametert-butyl (1R,2S,4R)-2-hydroxy-1-(hydroxymethyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2CC[C@@]1(CO)[C@@H](O)C2
InChIInChI=1S/C12H21NO4/c1-11(2,3)17-10(16)13-8-4-5-12(13,7-14)9(15)6-8/h8-9,14-15H,4-7H2,1-3H3/t8-,9+,12-/m1/s1
InChIKeyOQJVGUITYJXCPG-VDDIYKPWSA-N
XLogP0.88
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl (1R,2S,4R)-2-hydroxy-1-(hydroxymethyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate with MolForge

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Related Compounds

(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
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
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 (1R,3S)-3-hydroxy-1-(methoxymethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 167369877
tert-butyl (1S,3R)-3-amino-1-methyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 167370049
tert-butyl 1-(1-hydroxy-2-methylpropan-2-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 67328727
2-(hydroxymethyl)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 90318891
(2S)-5-hydroxy-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 118856356
tert-butyl 5-(hydroxymethyl)-2,2-dimethylpyrrolidine-1-carboxylate
CID 70949192
tert-butyl (1R,4R)-4-(hydroxymethyl)-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 155905577
tert-butyl (3S,4R)-3-hydroxy-4-(hydroxymethyl)-4-methylpiperidine-1-carboxylate
CID 124523455
tert-butyl 4-hydroxy-3-(hydroxymethyl)-3-methylpiperidine-1-carboxylate
CID 118798712

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,2S,4R)-2-hydroxy-1-(hydroxymethyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate?
The IUPAC name of tert-butyl (1R,2S,4R)-2-hydroxy-1-(hydroxymethyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate (CID 130980057) is tert-butyl (1R,2S,4R)-2-hydroxy-1-(hydroxymethyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate.
What is the SMILES notation for tert-butyl (1R,2S,4R)-2-hydroxy-1-(hydroxymethyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate?
The canonical SMILES for tert-butyl (1R,2S,4R)-2-hydroxy-1-(hydroxymethyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate is CC(C)(C)OC(=O)N1[C@@H]2CC[C@@]1(CO)[C@@H](O)C2.
What is the InChIKey of tert-butyl (1R,2S,4R)-2-hydroxy-1-(hydroxymethyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate?
The InChIKey is OQJVGUITYJXCPG-VDDIYKPWSA-N. The full InChI is InChI=1S/C12H21NO4/c1-11(2,3)17-10(16)13-8-4-5-12(13,7-14)9(15)6-8/h8-9,14-15H,4-7H2,1-3H3/t8-,9+,12-/m1/s1.
What are the key properties of tert-butyl (1R,2S,4R)-2-hydroxy-1-(hydroxymethyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate?
tert-butyl (1R,2S,4R)-2-hydroxy-1-(hydroxymethyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate has a molecular weight of 243.30 g/mol, XLogP of 0.88, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,2S,4R)-2-hydroxy-1-(hydroxymethyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate is sourced from PubChem (CID 130980057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).