methyl (2S,3S,5R)-3-(4-chloro-3-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate

C16H20ClNO2 — CID 90980899

IUPACmethyl (2S,3S,5R)-3-(4-chloro-3-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCOC(=O)[C@@H]1C2CC[C@H](C[C@@H]1c1ccc(Cl)c(C)c1)N2
InChIInChI=1S/C16H20ClNO2/c1-9-7-10(3-5-13(9)17)12-8-11-4-6-14(18-11)15(12)16(19)20-2/h3,5,7,11-12,14-15,18H,4,6,8H2,1-2H3/t11-,12-,14?,15+/m1/s1
InChIKeyYBVYVIFNGYOFSX-WMSLONTCSA-N
MW293.79 g/mol
LogP3.05
Rot. Bonds2

About methyl (2S,3S,5R)-3-(4-chloro-3-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate

methyl (2S,3S,5R)-3-(4-chloro-3-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate (PubChem CID 90980899) has the molecular formula C16H20ClNO2 and a molecular weight of 293.79 g/mol. Its IUPAC name is methyl (2S,3S,5R)-3-(4-chloro-3-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S,5R)-3-(4-chloro-3-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
PubChem CID90980899
Molecular FormulaC16H20ClNO2
Molecular Weight293.79 g/mol
Exact Mass293.12
IUPAC Namemethyl (2S,3S,5R)-3-(4-chloro-3-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCOC(=O)[C@@H]1C2CC[C@H](C[C@@H]1c1ccc(Cl)c(C)c1)N2
InChIInChI=1S/C16H20ClNO2/c1-9-7-10(3-5-13(9)17)12-8-11-4-6-14(18-11)15(12)16(19)20-2/h3,5,7,11-12,14-15,18H,4,6,8H2,1-2H3/t11-,12-,14?,15+/m1/s1
InChIKeyYBVYVIFNGYOFSX-WMSLONTCSA-N
XLogP3.05
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.79
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,5R)-3-(4-chloro-3-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate?
The IUPAC name of methyl (2S,3S,5R)-3-(4-chloro-3-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate (CID 90980899) is methyl (2S,3S,5R)-3-(4-chloro-3-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate.
What is the SMILES notation for methyl (2S,3S,5R)-3-(4-chloro-3-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate?
The canonical SMILES for methyl (2S,3S,5R)-3-(4-chloro-3-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate is COC(=O)[C@@H]1C2CC[C@H](C[C@@H]1c1ccc(Cl)c(C)c1)N2.
What is the InChIKey of methyl (2S,3S,5R)-3-(4-chloro-3-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate?
The InChIKey is YBVYVIFNGYOFSX-WMSLONTCSA-N. The full InChI is InChI=1S/C16H20ClNO2/c1-9-7-10(3-5-13(9)17)12-8-11-4-6-14(18-11)15(12)16(19)20-2/h3,5,7,11-12,14-15,18H,4,6,8H2,1-2H3/t11-,12-,14?,15+/m1/s1.
What are the key properties of methyl (2S,3S,5R)-3-(4-chloro-3-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate?
methyl (2S,3S,5R)-3-(4-chloro-3-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate has a molecular weight of 293.79 g/mol, XLogP of 3.05, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S,5R)-3-(4-chloro-3-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate is sourced from PubChem (CID 90980899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).