ethyl 3-(4-hydroxy-1-azabicyclo[3.2.1]octan-4-yl)propanoate

C12H21NO3 — CID 105366095

IUPACethyl 3-(4-hydroxy-1-azabicyclo[3.2.1]octan-4-yl)propanoate
SMILESCCOC(=O)CCC1(O)CCN2CCC1C2
InChIInChI=1S/C12H21NO3/c1-2-16-11(14)3-5-12(15)6-8-13-7-4-10(12)9-13/h10,15H,2-9H2,1H3
InChIKeyZEQMOJWWGUPTKX-UHFFFAOYSA-N
MW227.30 g/mol
LogP0.79
Rot. Bonds4

About ethyl 3-(4-hydroxy-1-azabicyclo[3.2.1]octan-4-yl)propanoate

ethyl 3-(4-hydroxy-1-azabicyclo[3.2.1]octan-4-yl)propanoate (PubChem CID 105366095) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is ethyl 3-(4-hydroxy-1-azabicyclo[3.2.1]octan-4-yl)propanoate.

Molecular Properties

Compound Nameethyl 3-(4-hydroxy-1-azabicyclo[3.2.1]octan-4-yl)propanoate
PubChem CID105366095
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Nameethyl 3-(4-hydroxy-1-azabicyclo[3.2.1]octan-4-yl)propanoate
SMILESCCOC(=O)CCC1(O)CCN2CCC1C2
InChIInChI=1S/C12H21NO3/c1-2-16-11(14)3-5-12(15)6-8-13-7-4-10(12)9-13/h10,15H,2-9H2,1H3
InChIKeyZEQMOJWWGUPTKX-UHFFFAOYSA-N
XLogP0.79
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[4-(methylamino)-1-azabicyclo[3.2.1]octan-4-yl]acetate
CID 105366232
ethyl 2-fluoro-2-(4-hydroxy-1-azabicyclo[3.2.1]octan-4-yl)acetate
CID 105366099
methyl 4-amino-1-azabicyclo[3.2.1]octane-4-carboxylate
CID 105441158
ethyl 3-(1-hydroxycyclobutyl)propanoate
CID 66323401
4-amino-1-azabicyclo[3.2.1]octane-4-carboxylic acid
CID 105434470
methyl 4-hydroxy-1-azabicyclo[3.2.1]octane-4-carboxylate
CID 105441572
ethyl 2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]acetate
CID 151513288
ethyl 3-(1-hydroxy-3-methylcyclohexyl)propanoate
CID 66323405
ethyl 4-anilino-1-azabicyclo[3.2.1]octane-4-carboxylate
CID 105365412
ethyl 3-(4,4-dimethylpiperidin-1-yl)propanoate
CID 62922576
ethyl 3-[(3R)-1-methylpiperidin-3-yl]propanoate
CID 59958651
diethyl 2-(3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl)propanedioate
CID 62394390

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-hydroxy-1-azabicyclo[3.2.1]octan-4-yl)propanoate?
The IUPAC name of ethyl 3-(4-hydroxy-1-azabicyclo[3.2.1]octan-4-yl)propanoate (CID 105366095) is ethyl 3-(4-hydroxy-1-azabicyclo[3.2.1]octan-4-yl)propanoate.
What is the SMILES notation for ethyl 3-(4-hydroxy-1-azabicyclo[3.2.1]octan-4-yl)propanoate?
The canonical SMILES for ethyl 3-(4-hydroxy-1-azabicyclo[3.2.1]octan-4-yl)propanoate is CCOC(=O)CCC1(O)CCN2CCC1C2.
What is the InChIKey of ethyl 3-(4-hydroxy-1-azabicyclo[3.2.1]octan-4-yl)propanoate?
The InChIKey is ZEQMOJWWGUPTKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3/c1-2-16-11(14)3-5-12(15)6-8-13-7-4-10(12)9-13/h10,15H,2-9H2,1H3.
What are the key properties of ethyl 3-(4-hydroxy-1-azabicyclo[3.2.1]octan-4-yl)propanoate?
ethyl 3-(4-hydroxy-1-azabicyclo[3.2.1]octan-4-yl)propanoate has a molecular weight of 227.30 g/mol, XLogP of 0.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-hydroxy-1-azabicyclo[3.2.1]octan-4-yl)propanoate is sourced from PubChem (CID 105366095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).