(1R,4R,5R)-5-(3,4-dichlorophenyl)-4-(methoxymethyl)-4-methyl-2-azabicyclo[3.2.1]octane

C16H21Cl2NO — CID 173487470

IUPAC(1R,4R,5R)-5-(3,4-dichlorophenyl)-4-(methoxymethyl)-4-methyl-2-azabicyclo[3.2.1]octane
SMILESCOC[C@@]1(C)CN[C@@H]2CC[C@]1(c1ccc(Cl)c(Cl)c1)C2
InChIInChI=1S/C16H21Cl2NO/c1-15(10-20-2)9-19-12-5-6-16(15,8-12)11-3-4-13(17)14(18)7-11/h3-4,7,12,19H,5-6,8-10H2,1-2H3/t12-,15-,16-/m1/s1
InChIKeyGQSVIZGJYLDIQV-DAXOMENPSA-N
MW314.26 g/mol
LogP4.04
Rot. Bonds3

About (1R,4R,5R)-5-(3,4-dichlorophenyl)-4-(methoxymethyl)-4-methyl-2-azabicyclo[3.2.1]octane

(1R,4R,5R)-5-(3,4-dichlorophenyl)-4-(methoxymethyl)-4-methyl-2-azabicyclo[3.2.1]octane (PubChem CID 173487470) has the molecular formula C16H21Cl2NO and a molecular weight of 314.26 g/mol. Its IUPAC name is (1R,4R,5R)-5-(3,4-dichlorophenyl)-4-(methoxymethyl)-4-methyl-2-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name(1R,4R,5R)-5-(3,4-dichlorophenyl)-4-(methoxymethyl)-4-methyl-2-azabicyclo[3.2.1]octane
PubChem CID173487470
Molecular FormulaC16H21Cl2NO
Molecular Weight314.26 g/mol
Exact Mass313.10
IUPAC Name(1R,4R,5R)-5-(3,4-dichlorophenyl)-4-(methoxymethyl)-4-methyl-2-azabicyclo[3.2.1]octane
SMILESCOC[C@@]1(C)CN[C@@H]2CC[C@]1(c1ccc(Cl)c(Cl)c1)C2
InChIInChI=1S/C16H21Cl2NO/c1-15(10-20-2)9-19-12-5-6-16(15,8-12)11-3-4-13(17)14(18)7-11/h3-4,7,12,19H,5-6,8-10H2,1-2H3/t12-,15-,16-/m1/s1
InChIKeyGQSVIZGJYLDIQV-DAXOMENPSA-N
XLogP4.04
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.26
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R,4R,5R)-5-(3,4-dichlorophenyl)-4-(methoxymethyl)-4-methyl-2-azabicyclo[3.2.1]octane?
The IUPAC name of (1R,4R,5R)-5-(3,4-dichlorophenyl)-4-(methoxymethyl)-4-methyl-2-azabicyclo[3.2.1]octane (CID 173487470) is (1R,4R,5R)-5-(3,4-dichlorophenyl)-4-(methoxymethyl)-4-methyl-2-azabicyclo[3.2.1]octane.
What is the SMILES notation for (1R,4R,5R)-5-(3,4-dichlorophenyl)-4-(methoxymethyl)-4-methyl-2-azabicyclo[3.2.1]octane?
The canonical SMILES for (1R,4R,5R)-5-(3,4-dichlorophenyl)-4-(methoxymethyl)-4-methyl-2-azabicyclo[3.2.1]octane is COC[C@@]1(C)CN[C@@H]2CC[C@]1(c1ccc(Cl)c(Cl)c1)C2.
What is the InChIKey of (1R,4R,5R)-5-(3,4-dichlorophenyl)-4-(methoxymethyl)-4-methyl-2-azabicyclo[3.2.1]octane?
The InChIKey is GQSVIZGJYLDIQV-DAXOMENPSA-N. The full InChI is InChI=1S/C16H21Cl2NO/c1-15(10-20-2)9-19-12-5-6-16(15,8-12)11-3-4-13(17)14(18)7-11/h3-4,7,12,19H,5-6,8-10H2,1-2H3/t12-,15-,16-/m1/s1.
What are the key properties of (1R,4R,5R)-5-(3,4-dichlorophenyl)-4-(methoxymethyl)-4-methyl-2-azabicyclo[3.2.1]octane?
(1R,4R,5R)-5-(3,4-dichlorophenyl)-4-(methoxymethyl)-4-methyl-2-azabicyclo[3.2.1]octane has a molecular weight of 314.26 g/mol, XLogP of 4.04, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,5R)-5-(3,4-dichlorophenyl)-4-(methoxymethyl)-4-methyl-2-azabicyclo[3.2.1]octane is sourced from PubChem (CID 173487470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).