1-[(1R,2S,3S,5S)-3-(3,4-dichlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one

C17H21Cl2NO — CID 11131194

IUPAC1-[(1R,2S,3S,5S)-3-(3,4-dichlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one
SMILESCCC(=O)[C@H]1[C@@H](c2ccc(Cl)c(Cl)c2)C[C@@H]2CC[C@H]1N2C
InChIInChI=1S/C17H21Cl2NO/c1-3-16(21)17-12(9-11-5-7-15(17)20(11)2)10-4-6-13(18)14(19)8-10/h4,6,8,11-12,15,17H,3,5,7,9H2,1-2H3/t11-,12+,15+,17-/m0/s1
InChIKeyDSXROQZPMVAJJP-NENTXLIVSA-N
MW326.27 g/mol
LogP4.54
Rot. Bonds3

About 1-[(1R,2S,3S,5S)-3-(3,4-dichlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one

1-[(1R,2S,3S,5S)-3-(3,4-dichlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one (PubChem CID 11131194) has the molecular formula C17H21Cl2NO and a molecular weight of 326.27 g/mol. Its IUPAC name is 1-[(1R,2S,3S,5S)-3-(3,4-dichlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one.

Molecular Properties

Compound Name1-[(1R,2S,3S,5S)-3-(3,4-dichlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one
PubChem CID11131194
Molecular FormulaC17H21Cl2NO
Molecular Weight326.27 g/mol
Exact Mass325.10
IUPAC Name1-[(1R,2S,3S,5S)-3-(3,4-dichlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one
SMILESCCC(=O)[C@H]1[C@@H](c2ccc(Cl)c(Cl)c2)C[C@@H]2CC[C@H]1N2C
InChIInChI=1S/C17H21Cl2NO/c1-3-16(21)17-12(9-11-5-7-15(17)20(11)2)10-4-6-13(18)14(19)8-10/h4,6,8,11-12,15,17H,3,5,7,9H2,1-2H3/t11-,12+,15+,17-/m0/s1
InChIKeyDSXROQZPMVAJJP-NENTXLIVSA-N
XLogP4.54
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.27
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2S,3S,5S)-3-(3,4-dichlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one?
The IUPAC name of 1-[(1R,2S,3S,5S)-3-(3,4-dichlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one (CID 11131194) is 1-[(1R,2S,3S,5S)-3-(3,4-dichlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one.
What is the SMILES notation for 1-[(1R,2S,3S,5S)-3-(3,4-dichlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one?
The canonical SMILES for 1-[(1R,2S,3S,5S)-3-(3,4-dichlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one is CCC(=O)[C@H]1[C@@H](c2ccc(Cl)c(Cl)c2)C[C@@H]2CC[C@H]1N2C.
What is the InChIKey of 1-[(1R,2S,3S,5S)-3-(3,4-dichlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one?
The InChIKey is DSXROQZPMVAJJP-NENTXLIVSA-N. The full InChI is InChI=1S/C17H21Cl2NO/c1-3-16(21)17-12(9-11-5-7-15(17)20(11)2)10-4-6-13(18)14(19)8-10/h4,6,8,11-12,15,17H,3,5,7,9H2,1-2H3/t11-,12+,15+,17-/m0/s1.
What are the key properties of 1-[(1R,2S,3S,5S)-3-(3,4-dichlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one?
1-[(1R,2S,3S,5S)-3-(3,4-dichlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one has a molecular weight of 326.27 g/mol, XLogP of 4.54, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2S,3S,5S)-3-(3,4-dichlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one is sourced from PubChem (CID 11131194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).