tert-butyl 2-(3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl)acetate

C13H23NO3 — CID 45357691

IUPACtert-butyl 2-(3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl)acetate
SMILESCC(C)(C)OC(=O)CC1(O)CN2CCC1CC2
InChIInChI=1S/C13H23NO3/c1-12(2,3)17-11(15)8-13(16)9-14-6-4-10(13)5-7-14/h10,16H,4-9H2,1-3H3
InChIKeyZTZWGFUPOGRSKR-UHFFFAOYSA-N
MW241.33 g/mol
LogP1.17
Rot. Bonds2

About tert-butyl 2-(3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl)acetate

tert-butyl 2-(3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl)acetate (PubChem CID 45357691) has the molecular formula C13H23NO3 and a molecular weight of 241.33 g/mol. Its IUPAC name is tert-butyl 2-(3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl)acetate.

Molecular Properties

Compound Nametert-butyl 2-(3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl)acetate
PubChem CID45357691
Molecular FormulaC13H23NO3
Molecular Weight241.33 g/mol
Exact Mass241.17
IUPAC Nametert-butyl 2-(3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl)acetate
SMILESCC(C)(C)OC(=O)CC1(O)CN2CCC1CC2
InChIInChI=1S/C13H23NO3/c1-12(2,3)17-11(15)8-13(16)9-14-6-4-10(13)5-7-14/h10,16H,4-9H2,1-3H3
InChIKeyZTZWGFUPOGRSKR-UHFFFAOYSA-N
XLogP1.17
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl 2-(3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl)acetate with MolForge

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Related Compounds

2-[(3R)-3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl]acetic acid
CID 28952583
2-[(3S)-3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl]acetohydrazide
CID 11194977
tert-butyl 2-(3-hydroxy-1-methylpiperidin-3-yl)acetate
CID 115037342
3-(sulfanylmethyl)-1-azabicyclo[2.2.2]octan-3-ol
CID 11126763
(3S)-3-(sulfanylmethyl)-1-azabicyclo[2.2.2]octan-3-ol
CID 15643566
tert-butyl 2-[(1R,8R,9S)-9-hydroxy-9-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]acetate
CID 70999549
(3R)-3-(aminomethyl)-1-azabicyclo[2.2.2]octan-3-ol;dihydrochloride
CID 66724726
tert-butyl 7a-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3,3a,4,5,6,7-hexahydro-1H-isoindole-2-carboxylate
CID 18335052
tert-butyl 3-cyclopropyl-3-methylbutanoate
CID 123397045
tert-butyl 4-(1-hydroxycyclopropyl)piperidine-1-carboxylate
CID 84801090
tert-butyl 2-[(2S)-1-methylpiperidin-2-yl]acetate
CID 134905805
3-O-tert-butyl 1-O-ethyl (1R,6R)-3-azabicyclo[4.1.0]heptane-1,3-dicarboxylate
CID 129389769

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl)acetate?
The IUPAC name of tert-butyl 2-(3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl)acetate (CID 45357691) is tert-butyl 2-(3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl)acetate.
What is the SMILES notation for tert-butyl 2-(3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl)acetate?
The canonical SMILES for tert-butyl 2-(3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl)acetate is CC(C)(C)OC(=O)CC1(O)CN2CCC1CC2.
What is the InChIKey of tert-butyl 2-(3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl)acetate?
The InChIKey is ZTZWGFUPOGRSKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO3/c1-12(2,3)17-11(15)8-13(16)9-14-6-4-10(13)5-7-14/h10,16H,4-9H2,1-3H3.
What are the key properties of tert-butyl 2-(3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl)acetate?
tert-butyl 2-(3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl)acetate has a molecular weight of 241.33 g/mol, XLogP of 1.17, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl)acetate is sourced from PubChem (CID 45357691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).