dimethyl (1S,2S,5R,6S)-2-aminobicyclo[3.1.0]hexane-2,6-dicarboxylate;hydrochloride

C10H16ClNO4 — CID 11414013

IUPACdimethyl (1S,2S,5R,6S)-2-aminobicyclo[3.1.0]hexane-2,6-dicarboxylate;hydrochloride
SMILESCOC(=O)[C@H]1[C@@H]2CC[C@@](N)(C(=O)OC)[C@@H]21.Cl
InChIInChI=1S/C10H15NO4.ClH/c1-14-8(12)6-5-3-4-10(11,7(5)6)9(13)15-2;/h5-7H,3-4,11H2,1-2H3;1H/t5-,6-,7-,10-;/m0./s1
InChIKeyHOXIGUFACWWDOQ-WNJZBLRHSA-N
MW249.69 g/mol
LogP0.11
Rot. Bonds2

About dimethyl (1S,2S,5R,6S)-2-aminobicyclo[3.1.0]hexane-2,6-dicarboxylate;hydrochloride

dimethyl (1S,2S,5R,6S)-2-aminobicyclo[3.1.0]hexane-2,6-dicarboxylate;hydrochloride (PubChem CID 11414013) has the molecular formula C10H16ClNO4 and a molecular weight of 249.69 g/mol. Its IUPAC name is dimethyl (1S,2S,5R,6S)-2-aminobicyclo[3.1.0]hexane-2,6-dicarboxylate;hydrochloride.

Molecular Properties

Compound Namedimethyl (1S,2S,5R,6S)-2-aminobicyclo[3.1.0]hexane-2,6-dicarboxylate;hydrochloride
PubChem CID11414013
Molecular FormulaC10H16ClNO4
Molecular Weight249.69 g/mol
Exact Mass249.08
IUPAC Namedimethyl (1S,2S,5R,6S)-2-aminobicyclo[3.1.0]hexane-2,6-dicarboxylate;hydrochloride
SMILESCOC(=O)[C@H]1[C@@H]2CC[C@@](N)(C(=O)OC)[C@@H]21.Cl
InChIInChI=1S/C10H15NO4.ClH/c1-14-8(12)6-5-3-4-10(11,7(5)6)9(13)15-2;/h5-7H,3-4,11H2,1-2H3;1H/t5-,6-,7-,10-;/m0./s1
InChIKeyHOXIGUFACWWDOQ-WNJZBLRHSA-N
XLogP0.11
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.69
LogP ≤ 50.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of dimethyl (1S,2S,5R,6S)-2-aminobicyclo[3.1.0]hexane-2,6-dicarboxylate;hydrochloride?
The IUPAC name of dimethyl (1S,2S,5R,6S)-2-aminobicyclo[3.1.0]hexane-2,6-dicarboxylate;hydrochloride (CID 11414013) is dimethyl (1S,2S,5R,6S)-2-aminobicyclo[3.1.0]hexane-2,6-dicarboxylate;hydrochloride.
What is the SMILES notation for dimethyl (1S,2S,5R,6S)-2-aminobicyclo[3.1.0]hexane-2,6-dicarboxylate;hydrochloride?
The canonical SMILES for dimethyl (1S,2S,5R,6S)-2-aminobicyclo[3.1.0]hexane-2,6-dicarboxylate;hydrochloride is COC(=O)[C@H]1[C@@H]2CC[C@@](N)(C(=O)OC)[C@@H]21.Cl.
What is the InChIKey of dimethyl (1S,2S,5R,6S)-2-aminobicyclo[3.1.0]hexane-2,6-dicarboxylate;hydrochloride?
The InChIKey is HOXIGUFACWWDOQ-WNJZBLRHSA-N. The full InChI is InChI=1S/C10H15NO4.ClH/c1-14-8(12)6-5-3-4-10(11,7(5)6)9(13)15-2;/h5-7H,3-4,11H2,1-2H3;1H/t5-,6-,7-,10-;/m0./s1.
What are the key properties of dimethyl (1S,2S,5R,6S)-2-aminobicyclo[3.1.0]hexane-2,6-dicarboxylate;hydrochloride?
dimethyl (1S,2S,5R,6S)-2-aminobicyclo[3.1.0]hexane-2,6-dicarboxylate;hydrochloride has a molecular weight of 249.69 g/mol, XLogP of 0.11, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1S,2S,5R,6S)-2-aminobicyclo[3.1.0]hexane-2,6-dicarboxylate;hydrochloride is sourced from PubChem (CID 11414013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).