methyl (3S,5R)-3-(3-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate

C16H20ClNO2 — CID 46877973

IUPACmethyl (3S,5R)-3-(3-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCOC(=O)C1C2CC[C@H](C[C@@H]1c1cccc(Cl)c1)N2C
InChIInChI=1S/C16H20ClNO2/c1-18-12-6-7-14(18)15(16(19)20-2)13(9-12)10-4-3-5-11(17)8-10/h3-5,8,12-15H,6-7,9H2,1-2H3/t12-,13-,14?,15?/m1/s1
InChIKeyMJIXKPYXAHNKGE-LMRVLLHPSA-N
MW293.79 g/mol
LogP3.08
Rot. Bonds2

About methyl (3S,5R)-3-(3-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate

methyl (3S,5R)-3-(3-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate (PubChem CID 46877973) has the molecular formula C16H20ClNO2 and a molecular weight of 293.79 g/mol. Its IUPAC name is methyl (3S,5R)-3-(3-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate.

Molecular Properties

Compound Namemethyl (3S,5R)-3-(3-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
PubChem CID46877973
Molecular FormulaC16H20ClNO2
Molecular Weight293.79 g/mol
Exact Mass293.12
IUPAC Namemethyl (3S,5R)-3-(3-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCOC(=O)C1C2CC[C@H](C[C@@H]1c1cccc(Cl)c1)N2C
InChIInChI=1S/C16H20ClNO2/c1-18-12-6-7-14(18)15(16(19)20-2)13(9-12)10-4-3-5-11(17)8-10/h3-5,8,12-15H,6-7,9H2,1-2H3/t12-,13-,14?,15?/m1/s1
InChIKeyMJIXKPYXAHNKGE-LMRVLLHPSA-N
XLogP3.08
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.79
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (3S,5R)-3-(3-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
The IUPAC name of methyl (3S,5R)-3-(3-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate (CID 46877973) is methyl (3S,5R)-3-(3-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate.
What is the SMILES notation for methyl (3S,5R)-3-(3-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
The canonical SMILES for methyl (3S,5R)-3-(3-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate is COC(=O)C1C2CC[C@H](C[C@@H]1c1cccc(Cl)c1)N2C.
What is the InChIKey of methyl (3S,5R)-3-(3-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
The InChIKey is MJIXKPYXAHNKGE-LMRVLLHPSA-N. The full InChI is InChI=1S/C16H20ClNO2/c1-18-12-6-7-14(18)15(16(19)20-2)13(9-12)10-4-3-5-11(17)8-10/h3-5,8,12-15H,6-7,9H2,1-2H3/t12-,13-,14?,15?/m1/s1.
What are the key properties of methyl (3S,5R)-3-(3-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
methyl (3S,5R)-3-(3-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate has a molecular weight of 293.79 g/mol, XLogP of 3.08, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,5R)-3-(3-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate is sourced from PubChem (CID 46877973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).