methyl (1R,2R,4S,5S,6S,7R)-7-aminotricyclo[3.2.2.02,4]nonane-6-carboxylate;hydrochloride

C11H18ClNO2 — CID 131728832

IUPACmethyl (1R,2R,4S,5S,6S,7R)-7-aminotricyclo[3.2.2.02,4]nonane-6-carboxylate;hydrochloride
SMILESCOC(=O)[C@@H]1[C@H](N)[C@@H]2CC[C@H]1[C@H]1C[C@H]12.Cl
InChIInChI=1S/C11H17NO2.ClH/c1-14-11(13)9-5-2-3-6(10(9)12)8-4-7(5)8;/h5-10H,2-4,12H2,1H3;1H/t5-,6+,7+,8-,9-,10+;/m0./s1
InChIKeyDGHKEEFLKBPSSD-ZECUKZBVSA-N
MW231.72 g/mol
LogP1.20
Rot. Bonds1

About methyl (1R,2R,4S,5S,6S,7R)-7-aminotricyclo[3.2.2.02,4]nonane-6-carboxylate;hydrochloride

methyl (1R,2R,4S,5S,6S,7R)-7-aminotricyclo[3.2.2.02,4]nonane-6-carboxylate;hydrochloride (PubChem CID 131728832) has the molecular formula C11H18ClNO2 and a molecular weight of 231.72 g/mol. Its IUPAC name is methyl (1R,2R,4S,5S,6S,7R)-7-aminotricyclo[3.2.2.02,4]nonane-6-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl (1R,2R,4S,5S,6S,7R)-7-aminotricyclo[3.2.2.02,4]nonane-6-carboxylate;hydrochloride
PubChem CID131728832
Molecular FormulaC11H18ClNO2
Molecular Weight231.72 g/mol
Exact Mass231.10
IUPAC Namemethyl (1R,2R,4S,5S,6S,7R)-7-aminotricyclo[3.2.2.02,4]nonane-6-carboxylate;hydrochloride
SMILESCOC(=O)[C@@H]1[C@H](N)[C@@H]2CC[C@H]1[C@H]1C[C@H]12.Cl
InChIInChI=1S/C11H17NO2.ClH/c1-14-11(13)9-5-2-3-6(10(9)12)8-4-7(5)8;/h5-10H,2-4,12H2,1H3;1H/t5-,6+,7+,8-,9-,10+;/m0./s1
InChIKeyDGHKEEFLKBPSSD-ZECUKZBVSA-N
XLogP1.20
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.72
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl (1R,2R,4S,5S,6S,7R)-7-aminotricyclo[3.2.2.02,4]nonane-6-carboxylate;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,2R,4S,5S,6S,7R)-7-aminotricyclo[3.2.2.02,4]nonane-6-carboxylate;hydrochloride?
The IUPAC name of methyl (1R,2R,4S,5S,6S,7R)-7-aminotricyclo[3.2.2.02,4]nonane-6-carboxylate;hydrochloride (CID 131728832) is methyl (1R,2R,4S,5S,6S,7R)-7-aminotricyclo[3.2.2.02,4]nonane-6-carboxylate;hydrochloride.
What is the SMILES notation for methyl (1R,2R,4S,5S,6S,7R)-7-aminotricyclo[3.2.2.02,4]nonane-6-carboxylate;hydrochloride?
The canonical SMILES for methyl (1R,2R,4S,5S,6S,7R)-7-aminotricyclo[3.2.2.02,4]nonane-6-carboxylate;hydrochloride is COC(=O)[C@@H]1[C@H](N)[C@@H]2CC[C@H]1[C@H]1C[C@H]12.Cl.
What is the InChIKey of methyl (1R,2R,4S,5S,6S,7R)-7-aminotricyclo[3.2.2.02,4]nonane-6-carboxylate;hydrochloride?
The InChIKey is DGHKEEFLKBPSSD-ZECUKZBVSA-N. The full InChI is InChI=1S/C11H17NO2.ClH/c1-14-11(13)9-5-2-3-6(10(9)12)8-4-7(5)8;/h5-10H,2-4,12H2,1H3;1H/t5-,6+,7+,8-,9-,10+;/m0./s1.
What are the key properties of methyl (1R,2R,4S,5S,6S,7R)-7-aminotricyclo[3.2.2.02,4]nonane-6-carboxylate;hydrochloride?
methyl (1R,2R,4S,5S,6S,7R)-7-aminotricyclo[3.2.2.02,4]nonane-6-carboxylate;hydrochloride has a molecular weight of 231.72 g/mol, XLogP of 1.20, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2R,4S,5S,6S,7R)-7-aminotricyclo[3.2.2.02,4]nonane-6-carboxylate;hydrochloride is sourced from PubChem (CID 131728832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).