ethyl 2-[(1S,5R)-3-azabicyclo[3.1.1]heptan-6-yl]acetate;hydrochloride

C10H18ClNO2 — CID 164544768

IUPACethyl 2-[(1S,5R)-3-azabicyclo[3.1.1]heptan-6-yl]acetate;hydrochloride
SMILESCCOC(=O)CC1[C@@H]2CNC[C@H]1C2.Cl
InChIInChI=1S/C10H17NO2.ClH/c1-2-13-10(12)4-9-7-3-8(9)6-11-5-7;/h7-9,11H,2-6H2,1H3;1H/t7-,8+,9?;
InChIKeyVWLWLNVQJHZNRE-VMNZFRLGSA-N
MW219.71 g/mol
LogP1.22
Rot. Bonds3

About ethyl 2-[(1S,5R)-3-azabicyclo[3.1.1]heptan-6-yl]acetate;hydrochloride

ethyl 2-[(1S,5R)-3-azabicyclo[3.1.1]heptan-6-yl]acetate;hydrochloride (PubChem CID 164544768) has the molecular formula C10H18ClNO2 and a molecular weight of 219.71 g/mol. Its IUPAC name is ethyl 2-[(1S,5R)-3-azabicyclo[3.1.1]heptan-6-yl]acetate;hydrochloride.

Molecular Properties

Compound Nameethyl 2-[(1S,5R)-3-azabicyclo[3.1.1]heptan-6-yl]acetate;hydrochloride
PubChem CID164544768
Molecular FormulaC10H18ClNO2
Molecular Weight219.71 g/mol
Exact Mass219.10
IUPAC Nameethyl 2-[(1S,5R)-3-azabicyclo[3.1.1]heptan-6-yl]acetate;hydrochloride
SMILESCCOC(=O)CC1[C@@H]2CNC[C@H]1C2.Cl
InChIInChI=1S/C10H17NO2.ClH/c1-2-13-10(12)4-9-7-3-8(9)6-11-5-7;/h7-9,11H,2-6H2,1H3;1H/t7-,8+,9?;
InChIKeyVWLWLNVQJHZNRE-VMNZFRLGSA-N
XLogP1.22
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.71
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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ethyl 2-[(2S,4S)-4-methoxypyrrolidin-2-yl]acetate
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ethyl 2-[[2-(azetidin-3-yl)acetyl]amino]acetate
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ethyl 6-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]hexanoate
CID 114042473

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1S,5R)-3-azabicyclo[3.1.1]heptan-6-yl]acetate;hydrochloride?
The IUPAC name of ethyl 2-[(1S,5R)-3-azabicyclo[3.1.1]heptan-6-yl]acetate;hydrochloride (CID 164544768) is ethyl 2-[(1S,5R)-3-azabicyclo[3.1.1]heptan-6-yl]acetate;hydrochloride.
What is the SMILES notation for ethyl 2-[(1S,5R)-3-azabicyclo[3.1.1]heptan-6-yl]acetate;hydrochloride?
The canonical SMILES for ethyl 2-[(1S,5R)-3-azabicyclo[3.1.1]heptan-6-yl]acetate;hydrochloride is CCOC(=O)CC1[C@@H]2CNC[C@H]1C2.Cl.
What is the InChIKey of ethyl 2-[(1S,5R)-3-azabicyclo[3.1.1]heptan-6-yl]acetate;hydrochloride?
The InChIKey is VWLWLNVQJHZNRE-VMNZFRLGSA-N. The full InChI is InChI=1S/C10H17NO2.ClH/c1-2-13-10(12)4-9-7-3-8(9)6-11-5-7;/h7-9,11H,2-6H2,1H3;1H/t7-,8+,9?;.
What are the key properties of ethyl 2-[(1S,5R)-3-azabicyclo[3.1.1]heptan-6-yl]acetate;hydrochloride?
ethyl 2-[(1S,5R)-3-azabicyclo[3.1.1]heptan-6-yl]acetate;hydrochloride has a molecular weight of 219.71 g/mol, XLogP of 1.22, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1S,5R)-3-azabicyclo[3.1.1]heptan-6-yl]acetate;hydrochloride is sourced from PubChem (CID 164544768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).