methyl (1R,2S,3S,5R)-3-(3-fluoro-4-methoxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate;hydrochloride

C17H23ClFNO3 — CID 44587996

IUPACmethyl (1R,2S,3S,5R)-3-(3-fluoro-4-methoxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate;hydrochloride
SMILESCOC(=O)[C@H]1[C@@H](c2ccc(OC)c(F)c2)C[C@H]2CC[C@H]1N2C.Cl
InChIInChI=1S/C17H22FNO3.ClH/c1-19-11-5-6-14(19)16(17(20)22-3)12(9-11)10-4-7-15(21-2)13(18)8-10;/h4,7-8,11-12,14,16H,5-6,9H2,1-3H3;1H/t11-,12-,14-,16+;/m1./s1
InChIKeyUWVXBFZXNOPEDU-CHKHYCHESA-N
MW343.83 g/mol
LogP3.00
Rot. Bonds3

About methyl (1R,2S,3S,5R)-3-(3-fluoro-4-methoxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate;hydrochloride

methyl (1R,2S,3S,5R)-3-(3-fluoro-4-methoxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate;hydrochloride (PubChem CID 44587996) has the molecular formula C17H23ClFNO3 and a molecular weight of 343.83 g/mol. Its IUPAC name is methyl (1R,2S,3S,5R)-3-(3-fluoro-4-methoxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl (1R,2S,3S,5R)-3-(3-fluoro-4-methoxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate;hydrochloride
PubChem CID44587996
Molecular FormulaC17H23ClFNO3
Molecular Weight343.83 g/mol
Exact Mass343.14
IUPAC Namemethyl (1R,2S,3S,5R)-3-(3-fluoro-4-methoxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate;hydrochloride
SMILESCOC(=O)[C@H]1[C@@H](c2ccc(OC)c(F)c2)C[C@H]2CC[C@H]1N2C.Cl
InChIInChI=1S/C17H22FNO3.ClH/c1-19-11-5-6-14(19)16(17(20)22-3)12(9-11)10-4-7-15(21-2)13(18)8-10;/h4,7-8,11-12,14,16H,5-6,9H2,1-3H3;1H/t11-,12-,14-,16+;/m1./s1
InChIKeyUWVXBFZXNOPEDU-CHKHYCHESA-N
XLogP3.00
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.83
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,2S,3S,5R)-3-(3-fluoro-4-methoxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate;hydrochloride?
The IUPAC name of methyl (1R,2S,3S,5R)-3-(3-fluoro-4-methoxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate;hydrochloride (CID 44587996) is methyl (1R,2S,3S,5R)-3-(3-fluoro-4-methoxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate;hydrochloride.
What is the SMILES notation for methyl (1R,2S,3S,5R)-3-(3-fluoro-4-methoxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate;hydrochloride?
The canonical SMILES for methyl (1R,2S,3S,5R)-3-(3-fluoro-4-methoxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate;hydrochloride is COC(=O)[C@H]1[C@@H](c2ccc(OC)c(F)c2)C[C@H]2CC[C@H]1N2C.Cl.
What is the InChIKey of methyl (1R,2S,3S,5R)-3-(3-fluoro-4-methoxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate;hydrochloride?
The InChIKey is UWVXBFZXNOPEDU-CHKHYCHESA-N. The full InChI is InChI=1S/C17H22FNO3.ClH/c1-19-11-5-6-14(19)16(17(20)22-3)12(9-11)10-4-7-15(21-2)13(18)8-10;/h4,7-8,11-12,14,16H,5-6,9H2,1-3H3;1H/t11-,12-,14-,16+;/m1./s1.
What are the key properties of methyl (1R,2S,3S,5R)-3-(3-fluoro-4-methoxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate;hydrochloride?
methyl (1R,2S,3S,5R)-3-(3-fluoro-4-methoxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate;hydrochloride has a molecular weight of 343.83 g/mol, XLogP of 3.00, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2S,3S,5R)-3-(3-fluoro-4-methoxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate;hydrochloride is sourced from PubChem (CID 44587996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).