methyl 3-[(1R,5S)-8-amino-3-azabicyclo[3.2.1]octane-3-carbonyl]-5-hydroxybenzoate;hydrochloride

C16H21ClN2O4 — CID 154910922

IUPACmethyl 3-[(1R,5S)-8-amino-3-azabicyclo[3.2.1]octane-3-carbonyl]-5-hydroxybenzoate;hydrochloride
SMILESCOC(=O)c1cc(O)cc(C(=O)N2C[C@H]3CC[C@@H](C2)C3N)c1.Cl
InChIInChI=1S/C16H20N2O4.ClH/c1-22-16(21)12-4-11(5-13(19)6-12)15(20)18-7-9-2-3-10(8-18)14(9)17;/h4-6,9-10,14,19H,2-3,7-8,17H2,1H3;1H/t9-,10+,14?;
InChIKeyZJTJBDMGDXCJHC-ZXBMJCERSA-N
MW340.81 g/mol
LogP1.41
Rot. Bonds2

About methyl 3-[(1R,5S)-8-amino-3-azabicyclo[3.2.1]octane-3-carbonyl]-5-hydroxybenzoate;hydrochloride

methyl 3-[(1R,5S)-8-amino-3-azabicyclo[3.2.1]octane-3-carbonyl]-5-hydroxybenzoate;hydrochloride (PubChem CID 154910922) has the molecular formula C16H21ClN2O4 and a molecular weight of 340.81 g/mol. Its IUPAC name is methyl 3-[(1R,5S)-8-amino-3-azabicyclo[3.2.1]octane-3-carbonyl]-5-hydroxybenzoate;hydrochloride.

Molecular Properties

Compound Namemethyl 3-[(1R,5S)-8-amino-3-azabicyclo[3.2.1]octane-3-carbonyl]-5-hydroxybenzoate;hydrochloride
PubChem CID154910922
Molecular FormulaC16H21ClN2O4
Molecular Weight340.81 g/mol
Exact Mass340.12
IUPAC Namemethyl 3-[(1R,5S)-8-amino-3-azabicyclo[3.2.1]octane-3-carbonyl]-5-hydroxybenzoate;hydrochloride
SMILESCOC(=O)c1cc(O)cc(C(=O)N2C[C@H]3CC[C@@H](C2)C3N)c1.Cl
InChIInChI=1S/C16H20N2O4.ClH/c1-22-16(21)12-4-11(5-13(19)6-12)15(20)18-7-9-2-3-10(8-18)14(9)17;/h4-6,9-10,14,19H,2-3,7-8,17H2,1H3;1H/t9-,10+,14?;
InChIKeyZJTJBDMGDXCJHC-ZXBMJCERSA-N
XLogP1.41
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.81
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 3-[(1R,5S)-8-amino-3-azabicyclo[3.2.1]octane-3-carbonyl]-5-hydroxybenzoate;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1R,5S)-8-amino-3-azabicyclo[3.2.1]octane-3-carbonyl]-5-hydroxybenzoate;hydrochloride?
The IUPAC name of methyl 3-[(1R,5S)-8-amino-3-azabicyclo[3.2.1]octane-3-carbonyl]-5-hydroxybenzoate;hydrochloride (CID 154910922) is methyl 3-[(1R,5S)-8-amino-3-azabicyclo[3.2.1]octane-3-carbonyl]-5-hydroxybenzoate;hydrochloride.
What is the SMILES notation for methyl 3-[(1R,5S)-8-amino-3-azabicyclo[3.2.1]octane-3-carbonyl]-5-hydroxybenzoate;hydrochloride?
The canonical SMILES for methyl 3-[(1R,5S)-8-amino-3-azabicyclo[3.2.1]octane-3-carbonyl]-5-hydroxybenzoate;hydrochloride is COC(=O)c1cc(O)cc(C(=O)N2C[C@H]3CC[C@@H](C2)C3N)c1.Cl.
What is the InChIKey of methyl 3-[(1R,5S)-8-amino-3-azabicyclo[3.2.1]octane-3-carbonyl]-5-hydroxybenzoate;hydrochloride?
The InChIKey is ZJTJBDMGDXCJHC-ZXBMJCERSA-N. The full InChI is InChI=1S/C16H20N2O4.ClH/c1-22-16(21)12-4-11(5-13(19)6-12)15(20)18-7-9-2-3-10(8-18)14(9)17;/h4-6,9-10,14,19H,2-3,7-8,17H2,1H3;1H/t9-,10+,14?;.
What are the key properties of methyl 3-[(1R,5S)-8-amino-3-azabicyclo[3.2.1]octane-3-carbonyl]-5-hydroxybenzoate;hydrochloride?
methyl 3-[(1R,5S)-8-amino-3-azabicyclo[3.2.1]octane-3-carbonyl]-5-hydroxybenzoate;hydrochloride has a molecular weight of 340.81 g/mol, XLogP of 1.41, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1R,5S)-8-amino-3-azabicyclo[3.2.1]octane-3-carbonyl]-5-hydroxybenzoate;hydrochloride is sourced from PubChem (CID 154910922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).