methyl (1R,2R,3S,5R)-2-phenyl-8-azabicyclo[3.2.1]octane-3-carboxylate

C15H19NO2 — CID 90679925

IUPACmethyl (1R,2R,3S,5R)-2-phenyl-8-azabicyclo[3.2.1]octane-3-carboxylate
SMILESCOC(=O)[C@H]1C[C@H]2CC[C@@H](N2)[C@H]1c1ccccc1
InChIInChI=1S/C15H19NO2/c1-18-15(17)12-9-11-7-8-13(16-11)14(12)10-5-3-2-4-6-10/h2-6,11-14,16H,7-9H2,1H3/t11-,12+,13-,14+/m1/s1
InChIKeyTYDCDGKUTIHJTB-RQJABVFESA-N
MW245.32 g/mol
LogP2.08
Rot. Bonds2

About methyl (1R,2R,3S,5R)-2-phenyl-8-azabicyclo[3.2.1]octane-3-carboxylate

methyl (1R,2R,3S,5R)-2-phenyl-8-azabicyclo[3.2.1]octane-3-carboxylate (PubChem CID 90679925) has the molecular formula C15H19NO2 and a molecular weight of 245.32 g/mol. Its IUPAC name is methyl (1R,2R,3S,5R)-2-phenyl-8-azabicyclo[3.2.1]octane-3-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2R,3S,5R)-2-phenyl-8-azabicyclo[3.2.1]octane-3-carboxylate
PubChem CID90679925
Molecular FormulaC15H19NO2
Molecular Weight245.32 g/mol
Exact Mass245.14
IUPAC Namemethyl (1R,2R,3S,5R)-2-phenyl-8-azabicyclo[3.2.1]octane-3-carboxylate
SMILESCOC(=O)[C@H]1C[C@H]2CC[C@@H](N2)[C@H]1c1ccccc1
InChIInChI=1S/C15H19NO2/c1-18-15(17)12-9-11-7-8-13(16-11)14(12)10-5-3-2-4-6-10/h2-6,11-14,16H,7-9H2,1H3/t11-,12+,13-,14+/m1/s1
InChIKeyTYDCDGKUTIHJTB-RQJABVFESA-N
XLogP2.08
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,2R,3S,5R)-2-phenyl-8-azabicyclo[3.2.1]octane-3-carboxylate?
The IUPAC name of methyl (1R,2R,3S,5R)-2-phenyl-8-azabicyclo[3.2.1]octane-3-carboxylate (CID 90679925) is methyl (1R,2R,3S,5R)-2-phenyl-8-azabicyclo[3.2.1]octane-3-carboxylate.
What is the SMILES notation for methyl (1R,2R,3S,5R)-2-phenyl-8-azabicyclo[3.2.1]octane-3-carboxylate?
The canonical SMILES for methyl (1R,2R,3S,5R)-2-phenyl-8-azabicyclo[3.2.1]octane-3-carboxylate is COC(=O)[C@H]1C[C@H]2CC[C@@H](N2)[C@H]1c1ccccc1.
What is the InChIKey of methyl (1R,2R,3S,5R)-2-phenyl-8-azabicyclo[3.2.1]octane-3-carboxylate?
The InChIKey is TYDCDGKUTIHJTB-RQJABVFESA-N. The full InChI is InChI=1S/C15H19NO2/c1-18-15(17)12-9-11-7-8-13(16-11)14(12)10-5-3-2-4-6-10/h2-6,11-14,16H,7-9H2,1H3/t11-,12+,13-,14+/m1/s1.
What are the key properties of methyl (1R,2R,3S,5R)-2-phenyl-8-azabicyclo[3.2.1]octane-3-carboxylate?
methyl (1R,2R,3S,5R)-2-phenyl-8-azabicyclo[3.2.1]octane-3-carboxylate has a molecular weight of 245.32 g/mol, XLogP of 2.08, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2R,3S,5R)-2-phenyl-8-azabicyclo[3.2.1]octane-3-carboxylate is sourced from PubChem (CID 90679925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).