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

C18H25NO2 — CID 90679928

IUPACpropan-2-yl (1R,2R,3S,5R)-8-methyl-2-phenyl-8-azabicyclo[3.2.1]octane-3-carboxylate
SMILESCC(C)OC(=O)[C@H]1C[C@H]2CC[C@H]([C@H]1c1ccccc1)N2C
InChIInChI=1S/C18H25NO2/c1-12(2)21-18(20)15-11-14-9-10-16(19(14)3)17(15)13-7-5-4-6-8-13/h4-8,12,14-17H,9-11H2,1-3H3/t14-,15+,16-,17+/m1/s1
InChIKeyAVNRRKPTAGLODN-TWMKSMIVSA-N
MW287.40 g/mol
LogP3.20
Rot. Bonds3

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

propan-2-yl (1R,2R,3S,5R)-8-methyl-2-phenyl-8-azabicyclo[3.2.1]octane-3-carboxylate (PubChem CID 90679928) has the molecular formula C18H25NO2 and a molecular weight of 287.40 g/mol. Its IUPAC name is propan-2-yl (1R,2R,3S,5R)-8-methyl-2-phenyl-8-azabicyclo[3.2.1]octane-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (1R,2R,3S,5R)-8-methyl-2-phenyl-8-azabicyclo[3.2.1]octane-3-carboxylate
PubChem CID90679928
Molecular FormulaC18H25NO2
Molecular Weight287.40 g/mol
Exact Mass287.19
IUPAC Namepropan-2-yl (1R,2R,3S,5R)-8-methyl-2-phenyl-8-azabicyclo[3.2.1]octane-3-carboxylate
SMILESCC(C)OC(=O)[C@H]1C[C@H]2CC[C@H]([C@H]1c1ccccc1)N2C
InChIInChI=1S/C18H25NO2/c1-12(2)21-18(20)15-11-14-9-10-16(19(14)3)17(15)13-7-5-4-6-8-13/h4-8,12,14-17H,9-11H2,1-3H3/t14-,15+,16-,17+/m1/s1
InChIKeyAVNRRKPTAGLODN-TWMKSMIVSA-N
XLogP3.20
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.40
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (1R,2R,3S,5R)-8-methyl-2-phenyl-8-azabicyclo[3.2.1]octane-3-carboxylate?
The IUPAC name of propan-2-yl (1R,2R,3S,5R)-8-methyl-2-phenyl-8-azabicyclo[3.2.1]octane-3-carboxylate (CID 90679928) is propan-2-yl (1R,2R,3S,5R)-8-methyl-2-phenyl-8-azabicyclo[3.2.1]octane-3-carboxylate.
What is the SMILES notation for propan-2-yl (1R,2R,3S,5R)-8-methyl-2-phenyl-8-azabicyclo[3.2.1]octane-3-carboxylate?
The canonical SMILES for propan-2-yl (1R,2R,3S,5R)-8-methyl-2-phenyl-8-azabicyclo[3.2.1]octane-3-carboxylate is CC(C)OC(=O)[C@H]1C[C@H]2CC[C@H]([C@H]1c1ccccc1)N2C.
What is the InChIKey of propan-2-yl (1R,2R,3S,5R)-8-methyl-2-phenyl-8-azabicyclo[3.2.1]octane-3-carboxylate?
The InChIKey is AVNRRKPTAGLODN-TWMKSMIVSA-N. The full InChI is InChI=1S/C18H25NO2/c1-12(2)21-18(20)15-11-14-9-10-16(19(14)3)17(15)13-7-5-4-6-8-13/h4-8,12,14-17H,9-11H2,1-3H3/t14-,15+,16-,17+/m1/s1.
What are the key properties of propan-2-yl (1R,2R,3S,5R)-8-methyl-2-phenyl-8-azabicyclo[3.2.1]octane-3-carboxylate?
propan-2-yl (1R,2R,3S,5R)-8-methyl-2-phenyl-8-azabicyclo[3.2.1]octane-3-carboxylate has a molecular weight of 287.40 g/mol, XLogP of 3.20, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (1R,2R,3S,5R)-8-methyl-2-phenyl-8-azabicyclo[3.2.1]octane-3-carboxylate is sourced from PubChem (CID 90679928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).