tert-butyl (1S,5R)-3-[3-(2-hydroxyethyl)phenoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate

C20H29NO4 — CID 70661575

IUPACtert-butyl (1S,5R)-3-[3-(2-hydroxyethyl)phenoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1CC(Oc1cccc(CCO)c1)C2
InChIInChI=1S/C20H29NO4/c1-20(2,3)25-19(23)21-15-7-8-16(21)13-18(12-15)24-17-6-4-5-14(11-17)9-10-22/h4-6,11,15-16,18,22H,7-10,12-13H2,1-3H3/t15-,16+,18?
InChIKeyPZSAGBYFKSFBIU-BYICEURKSA-N
MW347.46 g/mol
LogP3.53
Rot. Bonds4

About tert-butyl (1S,5R)-3-[3-(2-hydroxyethyl)phenoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl (1S,5R)-3-[3-(2-hydroxyethyl)phenoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 70661575) has the molecular formula C20H29NO4 and a molecular weight of 347.46 g/mol. Its IUPAC name is tert-butyl (1S,5R)-3-[3-(2-hydroxyethyl)phenoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,5R)-3-[3-(2-hydroxyethyl)phenoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID70661575
Molecular FormulaC20H29NO4
Molecular Weight347.46 g/mol
Exact Mass347.21
IUPAC Nametert-butyl (1S,5R)-3-[3-(2-hydroxyethyl)phenoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1CC(Oc1cccc(CCO)c1)C2
InChIInChI=1S/C20H29NO4/c1-20(2,3)25-19(23)21-15-7-8-16(21)13-18(12-15)24-17-6-4-5-14(11-17)9-10-22/h4-6,11,15-16,18,22H,7-10,12-13H2,1-3H3/t15-,16+,18?
InChIKeyPZSAGBYFKSFBIU-BYICEURKSA-N
XLogP3.53
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl (1S,5R)-3-[3-(2-hydroxyethyl)phenoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[3-(2-hydroxyethyl)phenoxy]piperidine-1-carboxylate
CID 129294526
tert-butyl (1R,5S)-3-(3-iodophenoxy)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 70661604
tert-butyl 3-(3-iodophenoxy)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 66840399
tert-butyl (1S,5R)-3-[3-(methoxycarbamoyl)phenoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 88908984
tert-butyl (1R,5S)-3-(4-chlorophenoxy)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 138623951
tert-butyl 3-[4-[4-(2-methoxyethyl)phenoxy]cyclohexyl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 78097335
tert-butyl (1R,5S)-3-(4-chloroquinazolin-6-yl)oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 176801669
tert-butyl 3-(2-naphthalen-2-ylacetyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171948961
tert-butyl (1R,5S)-3-(3-aminophenyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 67184120
tert-butyl (5R)-3-(benzylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 146439320
tert-butyl 3-[4-(4-methylsulfonylphenoxy)cyclohexyl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 78097065
tert-butyl (1S,5R)-3-[3-chloro-2-fluoro-5-(fluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 118361873

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,5R)-3-[3-(2-hydroxyethyl)phenoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl (1S,5R)-3-[3-(2-hydroxyethyl)phenoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 70661575) is tert-butyl (1S,5R)-3-[3-(2-hydroxyethyl)phenoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl (1S,5R)-3-[3-(2-hydroxyethyl)phenoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl (1S,5R)-3-[3-(2-hydroxyethyl)phenoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate is CC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1CC(Oc1cccc(CCO)c1)C2.
What is the InChIKey of tert-butyl (1S,5R)-3-[3-(2-hydroxyethyl)phenoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is PZSAGBYFKSFBIU-BYICEURKSA-N. The full InChI is InChI=1S/C20H29NO4/c1-20(2,3)25-19(23)21-15-7-8-16(21)13-18(12-15)24-17-6-4-5-14(11-17)9-10-22/h4-6,11,15-16,18,22H,7-10,12-13H2,1-3H3/t15-,16+,18?.
What are the key properties of tert-butyl (1S,5R)-3-[3-(2-hydroxyethyl)phenoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl (1S,5R)-3-[3-(2-hydroxyethyl)phenoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 347.46 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,5R)-3-[3-(2-hydroxyethyl)phenoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 70661575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).