ethyl (1S,3S,5S)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxylate;hydrochloride

C9H16ClNO2 — CID 163225870

IUPACethyl (1S,3S,5S)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxylate;hydrochloride
SMILESCCOC(=O)[C@@H]1C[C@]2(C)C[C@@H]2N1.Cl
InChIInChI=1S/C9H15NO2.ClH/c1-3-12-8(11)6-4-9(2)5-7(9)10-6;/h6-7,10H,3-5H2,1-2H3;1H/t6-,7-,9+;/m0./s1
InChIKeyPHBXJRPQAOFFCE-ZTLFIBQGSA-N
MW205.68 g/mol
LogP1.11
Rot. Bonds2

About ethyl (1S,3S,5S)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxylate;hydrochloride

ethyl (1S,3S,5S)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxylate;hydrochloride (PubChem CID 163225870) has the molecular formula C9H16ClNO2 and a molecular weight of 205.68 g/mol. Its IUPAC name is ethyl (1S,3S,5S)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl (1S,3S,5S)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxylate;hydrochloride
PubChem CID163225870
Molecular FormulaC9H16ClNO2
Molecular Weight205.68 g/mol
Exact Mass205.09
IUPAC Nameethyl (1S,3S,5S)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxylate;hydrochloride
SMILESCCOC(=O)[C@@H]1C[C@]2(C)C[C@@H]2N1.Cl
InChIInChI=1S/C9H15NO2.ClH/c1-3-12-8(11)6-4-9(2)5-7(9)10-6;/h6-7,10H,3-5H2,1-2H3;1H/t6-,7-,9+;/m0./s1
InChIKeyPHBXJRPQAOFFCE-ZTLFIBQGSA-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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Related Compounds

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CID 13228037
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ethyl 5-(hydroxymethyl)pyrrolidine-2-carboxylate
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ethyl 2-amino-2-methylcyclopropane-1-carboxylate
CID 70501712
ethyl piperazine-2-carboxylate
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(2S,5S)-5-ethoxycarbonylpyrrolidine-2-carboxylic acid
CID 54457263
ethyl (2S)-5-aminopyrrolidine-2-carboxylate
CID 118106276
ethyl 4-ethylpyrrolidine-2-carboxylate;hydrochloride
CID 42614259
azane;ethyl cyclopropanecarboxylate;hydrochloride
CID 174491802
diethyl (3S,5R)-piperidine-3,5-dicarboxylate
CID 66523120

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,3S,5S)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxylate;hydrochloride?
The IUPAC name of ethyl (1S,3S,5S)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxylate;hydrochloride (CID 163225870) is ethyl (1S,3S,5S)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxylate;hydrochloride.
What is the SMILES notation for ethyl (1S,3S,5S)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxylate;hydrochloride?
The canonical SMILES for ethyl (1S,3S,5S)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxylate;hydrochloride is CCOC(=O)[C@@H]1C[C@]2(C)C[C@@H]2N1.Cl.
What is the InChIKey of ethyl (1S,3S,5S)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxylate;hydrochloride?
The InChIKey is PHBXJRPQAOFFCE-ZTLFIBQGSA-N. The full InChI is InChI=1S/C9H15NO2.ClH/c1-3-12-8(11)6-4-9(2)5-7(9)10-6;/h6-7,10H,3-5H2,1-2H3;1H/t6-,7-,9+;/m0./s1.
What are the key properties of ethyl (1S,3S,5S)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxylate;hydrochloride?
ethyl (1S,3S,5S)-5-methyl-2-azabicyclo[3.1.0]hexane-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 (1S,3S,5S)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxylate;hydrochloride is sourced from PubChem (CID 163225870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).