(3,4-dichlorophenyl)-[(1R,2S,5R)-2-propyl-8-azabicyclo[3.2.1]octan-2-yl]methanone

C17H21Cl2NO — CID 66687512

IUPAC(3,4-dichlorophenyl)-[(1R,2S,5R)-2-propyl-8-azabicyclo[3.2.1]octan-2-yl]methanone
SMILESCCC[C@]1(C(=O)c2ccc(Cl)c(Cl)c2)CC[C@@H]2CC[C@H]1N2
InChIInChI=1S/C17H21Cl2NO/c1-2-8-17(9-7-12-4-6-15(17)20-12)16(21)11-3-5-13(18)14(19)10-11/h3,5,10,12,15,20H,2,4,6-9H2,1H3/t12-,15+,17-/m0/s1
InChIKeyPYHCWORIIXOKNA-MJEQTWJJSA-N
MW326.27 g/mol
LogP4.88
Rot. Bonds4

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

(3,4-dichlorophenyl)-[(1R,2S,5R)-2-propyl-8-azabicyclo[3.2.1]octan-2-yl]methanone (PubChem CID 66687512) has the molecular formula C17H21Cl2NO and a molecular weight of 326.27 g/mol. Its IUPAC name is (3,4-dichlorophenyl)-[(1R,2S,5R)-2-propyl-8-azabicyclo[3.2.1]octan-2-yl]methanone.

Molecular Properties

Compound Name(3,4-dichlorophenyl)-[(1R,2S,5R)-2-propyl-8-azabicyclo[3.2.1]octan-2-yl]methanone
PubChem CID66687512
Molecular FormulaC17H21Cl2NO
Molecular Weight326.27 g/mol
Exact Mass325.10
IUPAC Name(3,4-dichlorophenyl)-[(1R,2S,5R)-2-propyl-8-azabicyclo[3.2.1]octan-2-yl]methanone
SMILESCCC[C@]1(C(=O)c2ccc(Cl)c(Cl)c2)CC[C@@H]2CC[C@H]1N2
InChIInChI=1S/C17H21Cl2NO/c1-2-8-17(9-7-12-4-6-15(17)20-12)16(21)11-3-5-13(18)14(19)10-11/h3,5,10,12,15,20H,2,4,6-9H2,1H3/t12-,15+,17-/m0/s1
InChIKeyPYHCWORIIXOKNA-MJEQTWJJSA-N
XLogP4.88
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.27
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3,4-dichlorophenyl)-[(1R,2S,5R)-2-propyl-8-azabicyclo[3.2.1]octan-2-yl]methanone?
The IUPAC name of (3,4-dichlorophenyl)-[(1R,2S,5R)-2-propyl-8-azabicyclo[3.2.1]octan-2-yl]methanone (CID 66687512) is (3,4-dichlorophenyl)-[(1R,2S,5R)-2-propyl-8-azabicyclo[3.2.1]octan-2-yl]methanone.
What is the SMILES notation for (3,4-dichlorophenyl)-[(1R,2S,5R)-2-propyl-8-azabicyclo[3.2.1]octan-2-yl]methanone?
The canonical SMILES for (3,4-dichlorophenyl)-[(1R,2S,5R)-2-propyl-8-azabicyclo[3.2.1]octan-2-yl]methanone is CCC[C@]1(C(=O)c2ccc(Cl)c(Cl)c2)CC[C@@H]2CC[C@H]1N2.
What is the InChIKey of (3,4-dichlorophenyl)-[(1R,2S,5R)-2-propyl-8-azabicyclo[3.2.1]octan-2-yl]methanone?
The InChIKey is PYHCWORIIXOKNA-MJEQTWJJSA-N. The full InChI is InChI=1S/C17H21Cl2NO/c1-2-8-17(9-7-12-4-6-15(17)20-12)16(21)11-3-5-13(18)14(19)10-11/h3,5,10,12,15,20H,2,4,6-9H2,1H3/t12-,15+,17-/m0/s1.
What are the key properties of (3,4-dichlorophenyl)-[(1R,2S,5R)-2-propyl-8-azabicyclo[3.2.1]octan-2-yl]methanone?
(3,4-dichlorophenyl)-[(1R,2S,5R)-2-propyl-8-azabicyclo[3.2.1]octan-2-yl]methanone has a molecular weight of 326.27 g/mol, XLogP of 4.88, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dichlorophenyl)-[(1R,2S,5R)-2-propyl-8-azabicyclo[3.2.1]octan-2-yl]methanone is sourced from PubChem (CID 66687512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).