ethyl (1R,5R)-3-azabicyclo[3.2.1]octane-1-carboxylate;hydrochloride

C10H18ClNO2 — CID 166597682

IUPACethyl (1R,5R)-3-azabicyclo[3.2.1]octane-1-carboxylate;hydrochloride
SMILESCCOC(=O)[C@@]12CC[C@@H](CNC1)C2.Cl
InChIInChI=1S/C10H17NO2.ClH/c1-2-13-9(12)10-4-3-8(5-10)6-11-7-10;/h8,11H,2-7H2,1H3;1H/t8-,10-;/m1./s1
InChIKeyACGQRUNNZQSHJW-GHXDPTCOSA-N
MW219.71 g/mol
LogP1.36
Rot. Bonds2

About ethyl (1R,5R)-3-azabicyclo[3.2.1]octane-1-carboxylate;hydrochloride

ethyl (1R,5R)-3-azabicyclo[3.2.1]octane-1-carboxylate;hydrochloride (PubChem CID 166597682) has the molecular formula C10H18ClNO2 and a molecular weight of 219.71 g/mol. Its IUPAC name is ethyl (1R,5R)-3-azabicyclo[3.2.1]octane-1-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl (1R,5R)-3-azabicyclo[3.2.1]octane-1-carboxylate;hydrochloride
PubChem CID166597682
Molecular FormulaC10H18ClNO2
Molecular Weight219.71 g/mol
Exact Mass219.10
IUPAC Nameethyl (1R,5R)-3-azabicyclo[3.2.1]octane-1-carboxylate;hydrochloride
SMILESCCOC(=O)[C@@]12CC[C@@H](CNC1)C2.Cl
InChIInChI=1S/C10H17NO2.ClH/c1-2-13-9(12)10-4-3-8(5-10)6-11-7-10;/h8,11H,2-7H2,1H3;1H/t8-,10-;/m1./s1
InChIKeyACGQRUNNZQSHJW-GHXDPTCOSA-N
XLogP1.36
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.71
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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ethyl 7,8-dimethyl-2-azaspiro[4.5]decane-4-carboxylate
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diethyl 2,2-dimethylcyclopentane-1,1-dicarboxylate
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ethyl 2-methylbicyclo[2.2.1]heptane-1-carboxylate
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ethyl 3-methylpyrrolidine-3-carboxylate;hydrochloride
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CID 122237424

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,5R)-3-azabicyclo[3.2.1]octane-1-carboxylate;hydrochloride?
The IUPAC name of ethyl (1R,5R)-3-azabicyclo[3.2.1]octane-1-carboxylate;hydrochloride (CID 166597682) is ethyl (1R,5R)-3-azabicyclo[3.2.1]octane-1-carboxylate;hydrochloride.
What is the SMILES notation for ethyl (1R,5R)-3-azabicyclo[3.2.1]octane-1-carboxylate;hydrochloride?
The canonical SMILES for ethyl (1R,5R)-3-azabicyclo[3.2.1]octane-1-carboxylate;hydrochloride is CCOC(=O)[C@@]12CC[C@@H](CNC1)C2.Cl.
What is the InChIKey of ethyl (1R,5R)-3-azabicyclo[3.2.1]octane-1-carboxylate;hydrochloride?
The InChIKey is ACGQRUNNZQSHJW-GHXDPTCOSA-N. The full InChI is InChI=1S/C10H17NO2.ClH/c1-2-13-9(12)10-4-3-8(5-10)6-11-7-10;/h8,11H,2-7H2,1H3;1H/t8-,10-;/m1./s1.
What are the key properties of ethyl (1R,5R)-3-azabicyclo[3.2.1]octane-1-carboxylate;hydrochloride?
ethyl (1R,5R)-3-azabicyclo[3.2.1]octane-1-carboxylate;hydrochloride has a molecular weight of 219.71 g/mol, XLogP of 1.36, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,5R)-3-azabicyclo[3.2.1]octane-1-carboxylate;hydrochloride is sourced from PubChem (CID 166597682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).