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

C24H27NO3 — CID 101047525

IUPACmethyl (1R,2S,3S,5S)-3-[4-(4-acetylphenyl)phenyl]-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCOC(=O)[C@H]1[C@@H](c2ccc(-c3ccc(C(C)=O)cc3)cc2)C[C@@H]2CC[C@H]1N2C
InChIInChI=1S/C24H27NO3/c1-15(26)16-4-6-17(7-5-16)18-8-10-19(11-9-18)21-14-20-12-13-22(25(20)2)23(21)24(27)28-3/h4-11,20-23H,12-14H2,1-3H3/t20-,21+,22+,23-/m0/s1
InChIKeyQOGDDOWLBRAWFT-AFXVXQJMSA-N
MW377.48 g/mol
LogP4.30
Rot. Bonds4

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

methyl (1R,2S,3S,5S)-3-[4-(4-acetylphenyl)phenyl]-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate (PubChem CID 101047525) has the molecular formula C24H27NO3 and a molecular weight of 377.48 g/mol. Its IUPAC name is methyl (1R,2S,3S,5S)-3-[4-(4-acetylphenyl)phenyl]-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2S,3S,5S)-3-[4-(4-acetylphenyl)phenyl]-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
PubChem CID101047525
Molecular FormulaC24H27NO3
Molecular Weight377.48 g/mol
Exact Mass377.20
IUPAC Namemethyl (1R,2S,3S,5S)-3-[4-(4-acetylphenyl)phenyl]-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCOC(=O)[C@H]1[C@@H](c2ccc(-c3ccc(C(C)=O)cc3)cc2)C[C@@H]2CC[C@H]1N2C
InChIInChI=1S/C24H27NO3/c1-15(26)16-4-6-17(7-5-16)18-8-10-19(11-9-18)21-14-20-12-13-22(25(20)2)23(21)24(27)28-3/h4-11,20-23H,12-14H2,1-3H3/t20-,21+,22+,23-/m0/s1
InChIKeyQOGDDOWLBRAWFT-AFXVXQJMSA-N
XLogP4.30
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.48
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,2S,3S,5S)-3-[4-(4-acetylphenyl)phenyl]-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
The IUPAC name of methyl (1R,2S,3S,5S)-3-[4-(4-acetylphenyl)phenyl]-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate (CID 101047525) is methyl (1R,2S,3S,5S)-3-[4-(4-acetylphenyl)phenyl]-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate.
What is the SMILES notation for methyl (1R,2S,3S,5S)-3-[4-(4-acetylphenyl)phenyl]-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
The canonical SMILES for methyl (1R,2S,3S,5S)-3-[4-(4-acetylphenyl)phenyl]-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate is COC(=O)[C@H]1[C@@H](c2ccc(-c3ccc(C(C)=O)cc3)cc2)C[C@@H]2CC[C@H]1N2C.
What is the InChIKey of methyl (1R,2S,3S,5S)-3-[4-(4-acetylphenyl)phenyl]-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
The InChIKey is QOGDDOWLBRAWFT-AFXVXQJMSA-N. The full InChI is InChI=1S/C24H27NO3/c1-15(26)16-4-6-17(7-5-16)18-8-10-19(11-9-18)21-14-20-12-13-22(25(20)2)23(21)24(27)28-3/h4-11,20-23H,12-14H2,1-3H3/t20-,21+,22+,23-/m0/s1.
What are the key properties of methyl (1R,2S,3S,5S)-3-[4-(4-acetylphenyl)phenyl]-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
methyl (1R,2S,3S,5S)-3-[4-(4-acetylphenyl)phenyl]-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate has a molecular weight of 377.48 g/mol, XLogP of 4.30, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2S,3S,5S)-3-[4-(4-acetylphenyl)phenyl]-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate is sourced from PubChem (CID 101047525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).