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

C23H25Cl2NO2 — CID 10895029

IUPAC2-phenylethyl (1R,2S,3S,5S)-3-(3,4-dichlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCN1[C@H]2CC[C@@H]1[C@@H](C(=O)OCCc1ccccc1)[C@@H](c1ccc(Cl)c(Cl)c1)C2
InChIInChI=1S/C23H25Cl2NO2/c1-26-17-8-10-21(26)22(18(14-17)16-7-9-19(24)20(25)13-16)23(27)28-12-11-15-5-3-2-4-6-15/h2-7,9,13,17-18,21-22H,8,10-12,14H2,1H3/t17-,18+,21+,22-/m0/s1
InChIKeyIYCQCLWRGXVAAB-KKXYHZGYSA-N
MW418.36 g/mol
LogP5.35
Rot. Bonds5

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

2-phenylethyl (1R,2S,3S,5S)-3-(3,4-dichlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate (PubChem CID 10895029) has the molecular formula C23H25Cl2NO2 and a molecular weight of 418.36 g/mol. Its IUPAC name is 2-phenylethyl (1R,2S,3S,5S)-3-(3,4-dichlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate.

Molecular Properties

Compound Name2-phenylethyl (1R,2S,3S,5S)-3-(3,4-dichlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
PubChem CID10895029
Molecular FormulaC23H25Cl2NO2
Molecular Weight418.36 g/mol
Exact Mass417.13
IUPAC Name2-phenylethyl (1R,2S,3S,5S)-3-(3,4-dichlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCN1[C@H]2CC[C@@H]1[C@@H](C(=O)OCCc1ccccc1)[C@@H](c1ccc(Cl)c(Cl)c1)C2
InChIInChI=1S/C23H25Cl2NO2/c1-26-17-8-10-21(26)22(18(14-17)16-7-9-19(24)20(25)13-16)23(27)28-12-11-15-5-3-2-4-6-15/h2-7,9,13,17-18,21-22H,8,10-12,14H2,1H3/t17-,18+,21+,22-/m0/s1
InChIKeyIYCQCLWRGXVAAB-KKXYHZGYSA-N
XLogP5.35
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.36
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-phenylethyl (1R,2S,3S,5S)-3-(3,4-dichlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
The IUPAC name of 2-phenylethyl (1R,2S,3S,5S)-3-(3,4-dichlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate (CID 10895029) is 2-phenylethyl (1R,2S,3S,5S)-3-(3,4-dichlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate.
What is the SMILES notation for 2-phenylethyl (1R,2S,3S,5S)-3-(3,4-dichlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
The canonical SMILES for 2-phenylethyl (1R,2S,3S,5S)-3-(3,4-dichlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate is CN1[C@H]2CC[C@@H]1[C@@H](C(=O)OCCc1ccccc1)[C@@H](c1ccc(Cl)c(Cl)c1)C2.
What is the InChIKey of 2-phenylethyl (1R,2S,3S,5S)-3-(3,4-dichlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
The InChIKey is IYCQCLWRGXVAAB-KKXYHZGYSA-N. The full InChI is InChI=1S/C23H25Cl2NO2/c1-26-17-8-10-21(26)22(18(14-17)16-7-9-19(24)20(25)13-16)23(27)28-12-11-15-5-3-2-4-6-15/h2-7,9,13,17-18,21-22H,8,10-12,14H2,1H3/t17-,18+,21+,22-/m0/s1.
What are the key properties of 2-phenylethyl (1R,2S,3S,5S)-3-(3,4-dichlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
2-phenylethyl (1R,2S,3S,5S)-3-(3,4-dichlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate has a molecular weight of 418.36 g/mol, XLogP of 5.35, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethyl (1R,2S,3S,5S)-3-(3,4-dichlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate is sourced from PubChem (CID 10895029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).