propan-2-yl (1R,2S,3S,5S)-3-(4-methoxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate

C19H27NO3 — CID 25180683

IUPACpropan-2-yl (1R,2S,3S,5S)-3-(4-methoxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCOc1ccc([C@H]2C[C@@H]3CC[C@H]([C@H]2C(=O)OC(C)C)N3C)cc1
InChIInChI=1S/C19H27NO3/c1-12(2)23-19(21)18-16(11-14-7-10-17(18)20(14)3)13-5-8-15(22-4)9-6-13/h5-6,8-9,12,14,16-18H,7,10-11H2,1-4H3/t14-,16+,17+,18-/m0/s1
InChIKeyFZOYELFHFXKPHX-HPBDAGMYSA-N
MW317.43 g/mol
LogP3.21
Rot. Bonds4

About propan-2-yl (1R,2S,3S,5S)-3-(4-methoxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate

propan-2-yl (1R,2S,3S,5S)-3-(4-methoxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate (PubChem CID 25180683) has the molecular formula C19H27NO3 and a molecular weight of 317.43 g/mol. Its IUPAC name is propan-2-yl (1R,2S,3S,5S)-3-(4-methoxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (1R,2S,3S,5S)-3-(4-methoxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
PubChem CID25180683
Molecular FormulaC19H27NO3
Molecular Weight317.43 g/mol
Exact Mass317.20
IUPAC Namepropan-2-yl (1R,2S,3S,5S)-3-(4-methoxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCOc1ccc([C@H]2C[C@@H]3CC[C@H]([C@H]2C(=O)OC(C)C)N3C)cc1
InChIInChI=1S/C19H27NO3/c1-12(2)23-19(21)18-16(11-14-7-10-17(18)20(14)3)13-5-8-15(22-4)9-6-13/h5-6,8-9,12,14,16-18H,7,10-11H2,1-4H3/t14-,16+,17+,18-/m0/s1
InChIKeyFZOYELFHFXKPHX-HPBDAGMYSA-N
XLogP3.21
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (1R,2S,3S,5S)-3-(4-methoxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
The IUPAC name of propan-2-yl (1R,2S,3S,5S)-3-(4-methoxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate (CID 25180683) is propan-2-yl (1R,2S,3S,5S)-3-(4-methoxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate.
What is the SMILES notation for propan-2-yl (1R,2S,3S,5S)-3-(4-methoxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
The canonical SMILES for propan-2-yl (1R,2S,3S,5S)-3-(4-methoxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate is COc1ccc([C@H]2C[C@@H]3CC[C@H]([C@H]2C(=O)OC(C)C)N3C)cc1.
What is the InChIKey of propan-2-yl (1R,2S,3S,5S)-3-(4-methoxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
The InChIKey is FZOYELFHFXKPHX-HPBDAGMYSA-N. The full InChI is InChI=1S/C19H27NO3/c1-12(2)23-19(21)18-16(11-14-7-10-17(18)20(14)3)13-5-8-15(22-4)9-6-13/h5-6,8-9,12,14,16-18H,7,10-11H2,1-4H3/t14-,16+,17+,18-/m0/s1.
What are the key properties of propan-2-yl (1R,2S,3S,5S)-3-(4-methoxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
propan-2-yl (1R,2S,3S,5S)-3-(4-methoxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate has a molecular weight of 317.43 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (1R,2S,3S,5S)-3-(4-methoxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate is sourced from PubChem (CID 25180683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).