(1R,2R,3S)-2-cyclopropyl-3-(3,4-dichlorophenyl)-3-(methoxymethyl)-8-methyl-8-azabicyclo[3.2.1]octane

C19H25Cl2NO — CID 91128723

IUPAC(1R,2R,3S)-2-cyclopropyl-3-(3,4-dichlorophenyl)-3-(methoxymethyl)-8-methyl-8-azabicyclo[3.2.1]octane
SMILESCOC[C@@]1(c2ccc(Cl)c(Cl)c2)CC2CC[C@H]([C@@H]1C1CC1)N2C
InChIInChI=1S/C19H25Cl2NO/c1-22-14-6-8-17(22)18(12-3-4-12)19(10-14,11-23-2)13-5-7-15(20)16(21)9-13/h5,7,9,12,14,17-18H,3-4,6,8,10-11H2,1-2H3/t14?,17-,18+,19-/m1/s1
InChIKeyIDGQRFDVRZXFIR-DPGVMXDBSA-N
MW354.32 g/mol
LogP4.77
Rot. Bonds4

About (1R,2R,3S)-2-cyclopropyl-3-(3,4-dichlorophenyl)-3-(methoxymethyl)-8-methyl-8-azabicyclo[3.2.1]octane

(1R,2R,3S)-2-cyclopropyl-3-(3,4-dichlorophenyl)-3-(methoxymethyl)-8-methyl-8-azabicyclo[3.2.1]octane (PubChem CID 91128723) has the molecular formula C19H25Cl2NO and a molecular weight of 354.32 g/mol. Its IUPAC name is (1R,2R,3S)-2-cyclopropyl-3-(3,4-dichlorophenyl)-3-(methoxymethyl)-8-methyl-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name(1R,2R,3S)-2-cyclopropyl-3-(3,4-dichlorophenyl)-3-(methoxymethyl)-8-methyl-8-azabicyclo[3.2.1]octane
PubChem CID91128723
Molecular FormulaC19H25Cl2NO
Molecular Weight354.32 g/mol
Exact Mass353.13
IUPAC Name(1R,2R,3S)-2-cyclopropyl-3-(3,4-dichlorophenyl)-3-(methoxymethyl)-8-methyl-8-azabicyclo[3.2.1]octane
SMILESCOC[C@@]1(c2ccc(Cl)c(Cl)c2)CC2CC[C@H]([C@@H]1C1CC1)N2C
InChIInChI=1S/C19H25Cl2NO/c1-22-14-6-8-17(22)18(12-3-4-12)19(10-14,11-23-2)13-5-7-15(20)16(21)9-13/h5,7,9,12,14,17-18H,3-4,6,8,10-11H2,1-2H3/t14?,17-,18+,19-/m1/s1
InChIKeyIDGQRFDVRZXFIR-DPGVMXDBSA-N
XLogP4.77
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.32
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S)-2-cyclopropyl-3-(3,4-dichlorophenyl)-3-(methoxymethyl)-8-methyl-8-azabicyclo[3.2.1]octane?
The IUPAC name of (1R,2R,3S)-2-cyclopropyl-3-(3,4-dichlorophenyl)-3-(methoxymethyl)-8-methyl-8-azabicyclo[3.2.1]octane (CID 91128723) is (1R,2R,3S)-2-cyclopropyl-3-(3,4-dichlorophenyl)-3-(methoxymethyl)-8-methyl-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for (1R,2R,3S)-2-cyclopropyl-3-(3,4-dichlorophenyl)-3-(methoxymethyl)-8-methyl-8-azabicyclo[3.2.1]octane?
The canonical SMILES for (1R,2R,3S)-2-cyclopropyl-3-(3,4-dichlorophenyl)-3-(methoxymethyl)-8-methyl-8-azabicyclo[3.2.1]octane is COC[C@@]1(c2ccc(Cl)c(Cl)c2)CC2CC[C@H]([C@@H]1C1CC1)N2C.
What is the InChIKey of (1R,2R,3S)-2-cyclopropyl-3-(3,4-dichlorophenyl)-3-(methoxymethyl)-8-methyl-8-azabicyclo[3.2.1]octane?
The InChIKey is IDGQRFDVRZXFIR-DPGVMXDBSA-N. The full InChI is InChI=1S/C19H25Cl2NO/c1-22-14-6-8-17(22)18(12-3-4-12)19(10-14,11-23-2)13-5-7-15(20)16(21)9-13/h5,7,9,12,14,17-18H,3-4,6,8,10-11H2,1-2H3/t14?,17-,18+,19-/m1/s1.
What are the key properties of (1R,2R,3S)-2-cyclopropyl-3-(3,4-dichlorophenyl)-3-(methoxymethyl)-8-methyl-8-azabicyclo[3.2.1]octane?
(1R,2R,3S)-2-cyclopropyl-3-(3,4-dichlorophenyl)-3-(methoxymethyl)-8-methyl-8-azabicyclo[3.2.1]octane has a molecular weight of 354.32 g/mol, XLogP of 4.77, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S)-2-cyclopropyl-3-(3,4-dichlorophenyl)-3-(methoxymethyl)-8-methyl-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 91128723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).