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

C9H16ClNO2 — CID 66674231

IUPACmethyl (1S,2R,3S,4R)-3-aminobicyclo[2.2.1]heptane-2-carboxylate;hydrochloride
SMILESCOC(=O)[C@@H]1[C@H]2CC[C@H](C2)[C@@H]1N.Cl
InChIInChI=1S/C9H15NO2.ClH/c1-12-9(11)7-5-2-3-6(4-5)8(7)10;/h5-8H,2-4,10H2,1H3;1H/t5-,6+,7+,8-;/m0./s1
InChIKeyILJKTSDRZGORSN-SZPCUAKFSA-N
MW205.68 g/mol
LogP0.95
Rot. Bonds1

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

methyl (1S,2R,3S,4R)-3-aminobicyclo[2.2.1]heptane-2-carboxylate;hydrochloride (PubChem CID 66674231) has the molecular formula C9H16ClNO2 and a molecular weight of 205.68 g/mol. Its IUPAC name is methyl (1S,2R,3S,4R)-3-aminobicyclo[2.2.1]heptane-2-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl (1S,2R,3S,4R)-3-aminobicyclo[2.2.1]heptane-2-carboxylate;hydrochloride
PubChem CID66674231
Molecular FormulaC9H16ClNO2
Molecular Weight205.68 g/mol
Exact Mass205.09
IUPAC Namemethyl (1S,2R,3S,4R)-3-aminobicyclo[2.2.1]heptane-2-carboxylate;hydrochloride
SMILESCOC(=O)[C@@H]1[C@H]2CC[C@H](C2)[C@@H]1N.Cl
InChIInChI=1S/C9H15NO2.ClH/c1-12-9(11)7-5-2-3-6(4-5)8(7)10;/h5-8H,2-4,10H2,1H3;1H/t5-,6+,7+,8-;/m0./s1
InChIKeyILJKTSDRZGORSN-SZPCUAKFSA-N
XLogP0.95
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.68
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,2R,3S,4R)-3-aminobicyclo[2.2.1]heptane-2-carboxylate;hydrochloride?
The IUPAC name of methyl (1S,2R,3S,4R)-3-aminobicyclo[2.2.1]heptane-2-carboxylate;hydrochloride (CID 66674231) is methyl (1S,2R,3S,4R)-3-aminobicyclo[2.2.1]heptane-2-carboxylate;hydrochloride.
What is the SMILES notation for methyl (1S,2R,3S,4R)-3-aminobicyclo[2.2.1]heptane-2-carboxylate;hydrochloride?
The canonical SMILES for methyl (1S,2R,3S,4R)-3-aminobicyclo[2.2.1]heptane-2-carboxylate;hydrochloride is COC(=O)[C@@H]1[C@H]2CC[C@H](C2)[C@@H]1N.Cl.
What is the InChIKey of methyl (1S,2R,3S,4R)-3-aminobicyclo[2.2.1]heptane-2-carboxylate;hydrochloride?
The InChIKey is ILJKTSDRZGORSN-SZPCUAKFSA-N. The full InChI is InChI=1S/C9H15NO2.ClH/c1-12-9(11)7-5-2-3-6(4-5)8(7)10;/h5-8H,2-4,10H2,1H3;1H/t5-,6+,7+,8-;/m0./s1.
What are the key properties of methyl (1S,2R,3S,4R)-3-aminobicyclo[2.2.1]heptane-2-carboxylate;hydrochloride?
methyl (1S,2R,3S,4R)-3-aminobicyclo[2.2.1]heptane-2-carboxylate;hydrochloride has a molecular weight of 205.68 g/mol, XLogP of 0.95, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2R,3S,4R)-3-aminobicyclo[2.2.1]heptane-2-carboxylate;hydrochloride is sourced from PubChem (CID 66674231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).