ethyl (1R,3S,4S)-2-azabicyclo[2.2.1]heptane-3-carboxylate;hydrochloride

C9H16ClNO2 — CID 43409681

IUPACethyl (1R,3S,4S)-2-azabicyclo[2.2.1]heptane-3-carboxylate;hydrochloride
SMILESCCOC(=O)[C@H]1N[C@@H]2CC[C@H]1C2.Cl
InChIInChI=1S/C9H15NO2.ClH/c1-2-12-9(11)8-6-3-4-7(5-6)10-8;/h6-8,10H,2-5H2,1H3;1H/t6-,7+,8-;/m0./s1
InChIKeyJGZNXJVOMLUIKC-CZEXFEQNSA-N
MW205.68 g/mol
LogP1.11
Rot. Bonds2

About ethyl (1R,3S,4S)-2-azabicyclo[2.2.1]heptane-3-carboxylate;hydrochloride

ethyl (1R,3S,4S)-2-azabicyclo[2.2.1]heptane-3-carboxylate;hydrochloride (PubChem CID 43409681) has the molecular formula C9H16ClNO2 and a molecular weight of 205.68 g/mol. Its IUPAC name is ethyl (1R,3S,4S)-2-azabicyclo[2.2.1]heptane-3-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl (1R,3S,4S)-2-azabicyclo[2.2.1]heptane-3-carboxylate;hydrochloride
PubChem CID43409681
Molecular FormulaC9H16ClNO2
Molecular Weight205.68 g/mol
Exact Mass205.09
IUPAC Nameethyl (1R,3S,4S)-2-azabicyclo[2.2.1]heptane-3-carboxylate;hydrochloride
SMILESCCOC(=O)[C@H]1N[C@@H]2CC[C@H]1C2.Cl
InChIInChI=1S/C9H15NO2.ClH/c1-2-12-9(11)8-6-3-4-7(5-6)10-8;/h6-8,10H,2-5H2,1H3;1H/t6-,7+,8-;/m0./s1
InChIKeyJGZNXJVOMLUIKC-CZEXFEQNSA-N
XLogP1.11
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.68
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl (1R,3S,4S)-2-azabicyclo[2.2.1]heptane-3-carboxylate;hydrochloride?
The IUPAC name of ethyl (1R,3S,4S)-2-azabicyclo[2.2.1]heptane-3-carboxylate;hydrochloride (CID 43409681) is ethyl (1R,3S,4S)-2-azabicyclo[2.2.1]heptane-3-carboxylate;hydrochloride.
What is the SMILES notation for ethyl (1R,3S,4S)-2-azabicyclo[2.2.1]heptane-3-carboxylate;hydrochloride?
The canonical SMILES for ethyl (1R,3S,4S)-2-azabicyclo[2.2.1]heptane-3-carboxylate;hydrochloride is CCOC(=O)[C@H]1N[C@@H]2CC[C@H]1C2.Cl.
What is the InChIKey of ethyl (1R,3S,4S)-2-azabicyclo[2.2.1]heptane-3-carboxylate;hydrochloride?
The InChIKey is JGZNXJVOMLUIKC-CZEXFEQNSA-N. The full InChI is InChI=1S/C9H15NO2.ClH/c1-2-12-9(11)8-6-3-4-7(5-6)10-8;/h6-8,10H,2-5H2,1H3;1H/t6-,7+,8-;/m0./s1.
What are the key properties of ethyl (1R,3S,4S)-2-azabicyclo[2.2.1]heptane-3-carboxylate;hydrochloride?
ethyl (1R,3S,4S)-2-azabicyclo[2.2.1]heptane-3-carboxylate;hydrochloride has a molecular weight of 205.68 g/mol, XLogP of 1.11, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,3S,4S)-2-azabicyclo[2.2.1]heptane-3-carboxylate;hydrochloride is sourced from PubChem (CID 43409681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).