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

C18H25NO2 — CID 10613291

IUPACmethyl (1R,2S,3S,5S)-3-(4-propylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCCCc1ccc([C@H]2C[C@@H]3CC[C@@H](N3)[C@H]2C(=O)OC)cc1
InChIInChI=1S/C18H25NO2/c1-3-4-12-5-7-13(8-6-12)15-11-14-9-10-16(19-14)17(15)18(20)21-2/h5-8,14-17,19H,3-4,9-11H2,1-2H3/t14-,15+,16+,17-/m0/s1
InChIKeyBHOLJFLUIHBMPU-HZMVEIRTSA-N
MW287.40 g/mol
LogP3.04
Rot. Bonds4

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

methyl (1R,2S,3S,5S)-3-(4-propylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate (PubChem CID 10613291) has the molecular formula C18H25NO2 and a molecular weight of 287.40 g/mol. Its IUPAC name is methyl (1R,2S,3S,5S)-3-(4-propylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2S,3S,5S)-3-(4-propylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
PubChem CID10613291
Molecular FormulaC18H25NO2
Molecular Weight287.40 g/mol
Exact Mass287.19
IUPAC Namemethyl (1R,2S,3S,5S)-3-(4-propylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCCCc1ccc([C@H]2C[C@@H]3CC[C@@H](N3)[C@H]2C(=O)OC)cc1
InChIInChI=1S/C18H25NO2/c1-3-4-12-5-7-13(8-6-12)15-11-14-9-10-16(19-14)17(15)18(20)21-2/h5-8,14-17,19H,3-4,9-11H2,1-2H3/t14-,15+,16+,17-/m0/s1
InChIKeyBHOLJFLUIHBMPU-HZMVEIRTSA-N
XLogP3.04
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.40
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,2S,3S,5S)-3-(4-propylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate?
The IUPAC name of methyl (1R,2S,3S,5S)-3-(4-propylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate (CID 10613291) is methyl (1R,2S,3S,5S)-3-(4-propylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate.
What is the SMILES notation for methyl (1R,2S,3S,5S)-3-(4-propylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate?
The canonical SMILES for methyl (1R,2S,3S,5S)-3-(4-propylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate is CCCc1ccc([C@H]2C[C@@H]3CC[C@@H](N3)[C@H]2C(=O)OC)cc1.
What is the InChIKey of methyl (1R,2S,3S,5S)-3-(4-propylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate?
The InChIKey is BHOLJFLUIHBMPU-HZMVEIRTSA-N. The full InChI is InChI=1S/C18H25NO2/c1-3-4-12-5-7-13(8-6-12)15-11-14-9-10-16(19-14)17(15)18(20)21-2/h5-8,14-17,19H,3-4,9-11H2,1-2H3/t14-,15+,16+,17-/m0/s1.
What are the key properties of methyl (1R,2S,3S,5S)-3-(4-propylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate?
methyl (1R,2S,3S,5S)-3-(4-propylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate has a molecular weight of 287.40 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2S,3S,5S)-3-(4-propylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate is sourced from PubChem (CID 10613291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).