methyl 3-(4-chlorophenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate

C15H18ClNO2 — CID 12980713

IUPACmethyl 3-(4-chlorophenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCOC(=O)C1C2CCC(CC1c1ccc(Cl)cc1)N2
InChIInChI=1S/C15H18ClNO2/c1-19-15(18)14-12(8-11-6-7-13(14)17-11)9-2-4-10(16)5-3-9/h2-5,11-14,17H,6-8H2,1H3
InChIKeyPRQICMQRAXJOCP-UHFFFAOYSA-N
MW279.77 g/mol
LogP2.74
Rot. Bonds2

About methyl 3-(4-chlorophenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate

methyl 3-(4-chlorophenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate (PubChem CID 12980713) has the molecular formula C15H18ClNO2 and a molecular weight of 279.77 g/mol. Its IUPAC name is methyl 3-(4-chlorophenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(4-chlorophenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
PubChem CID12980713
Molecular FormulaC15H18ClNO2
Molecular Weight279.77 g/mol
Exact Mass279.10
IUPAC Namemethyl 3-(4-chlorophenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCOC(=O)C1C2CCC(CC1c1ccc(Cl)cc1)N2
InChIInChI=1S/C15H18ClNO2/c1-19-15(18)14-12(8-11-6-7-13(14)17-11)9-2-4-10(16)5-3-9/h2-5,11-14,17H,6-8H2,1H3
InChIKeyPRQICMQRAXJOCP-UHFFFAOYSA-N
XLogP2.74
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.77
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-chlorophenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate?
The IUPAC name of methyl 3-(4-chlorophenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate (CID 12980713) is methyl 3-(4-chlorophenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate.
What is the SMILES notation for methyl 3-(4-chlorophenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate?
The canonical SMILES for methyl 3-(4-chlorophenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate is COC(=O)C1C2CCC(CC1c1ccc(Cl)cc1)N2.
What is the InChIKey of methyl 3-(4-chlorophenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate?
The InChIKey is PRQICMQRAXJOCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClNO2/c1-19-15(18)14-12(8-11-6-7-13(14)17-11)9-2-4-10(16)5-3-9/h2-5,11-14,17H,6-8H2,1H3.
What are the key properties of methyl 3-(4-chlorophenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate?
methyl 3-(4-chlorophenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate has a molecular weight of 279.77 g/mol, XLogP of 2.74, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-chlorophenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate is sourced from PubChem (CID 12980713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).