(1S,2R,3R,5R)-3-(4-chlorophenyl)-2-[(R)-cyclopropyl(methoxy)methyl]-8-methyl-8-azabicyclo[3.2.1]octane

C19H26ClNO — CID 91268065

IUPAC(1S,2R,3R,5R)-3-(4-chlorophenyl)-2-[(R)-cyclopropyl(methoxy)methyl]-8-methyl-8-azabicyclo[3.2.1]octane
SMILESCO[C@H](C1CC1)[C@@H]1[C@H](c2ccc(Cl)cc2)C[C@H]2CC[C@@H]1N2C
InChIInChI=1S/C19H26ClNO/c1-21-15-9-10-17(21)18(19(22-2)13-3-4-13)16(11-15)12-5-7-14(20)8-6-12/h5-8,13,15-19H,3-4,9-11H2,1-2H3/t15-,16+,17+,18-,19-/m1/s1
InChIKeyAMAVBRGSVFLAAY-ICBNADEASA-N
MW319.88 g/mol
LogP4.33
Rot. Bonds4

About (1S,2R,3R,5R)-3-(4-chlorophenyl)-2-[(R)-cyclopropyl(methoxy)methyl]-8-methyl-8-azabicyclo[3.2.1]octane

(1S,2R,3R,5R)-3-(4-chlorophenyl)-2-[(R)-cyclopropyl(methoxy)methyl]-8-methyl-8-azabicyclo[3.2.1]octane (PubChem CID 91268065) has the molecular formula C19H26ClNO and a molecular weight of 319.88 g/mol. Its IUPAC name is (1S,2R,3R,5R)-3-(4-chlorophenyl)-2-[(R)-cyclopropyl(methoxy)methyl]-8-methyl-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name(1S,2R,3R,5R)-3-(4-chlorophenyl)-2-[(R)-cyclopropyl(methoxy)methyl]-8-methyl-8-azabicyclo[3.2.1]octane
PubChem CID91268065
Molecular FormulaC19H26ClNO
Molecular Weight319.88 g/mol
Exact Mass319.17
IUPAC Name(1S,2R,3R,5R)-3-(4-chlorophenyl)-2-[(R)-cyclopropyl(methoxy)methyl]-8-methyl-8-azabicyclo[3.2.1]octane
SMILESCO[C@H](C1CC1)[C@@H]1[C@H](c2ccc(Cl)cc2)C[C@H]2CC[C@@H]1N2C
InChIInChI=1S/C19H26ClNO/c1-21-15-9-10-17(21)18(19(22-2)13-3-4-13)16(11-15)12-5-7-14(20)8-6-12/h5-8,13,15-19H,3-4,9-11H2,1-2H3/t15-,16+,17+,18-,19-/m1/s1
InChIKeyAMAVBRGSVFLAAY-ICBNADEASA-N
XLogP4.33
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.88
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(1S,2R,3R,5R)-2-[(R)-cyclopropyl(methoxy)methyl]-3-(3,4-dichlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane
CID 90779158
methyl (1R,2S,3S,5S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 644015
(1R,2S,3S,5S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carbaldehyde
CID 10015643
(3S,5R)-8-methyl-3-(4-methylphenyl)-2-propan-2-yl-8-azabicyclo[3.2.1]octane;hydrochloride
CID 159017257
(1R,2R,3S,5S)-2-[(E)-2-chloroethenyl]-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane
CID 10040194
(3S,5R)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carbohydrazide
CID 59919631
[(3S,5R)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]methyl methyl carbonate
CID 59919556
(1R,2S,3S,5S)-2-butyl-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane
CID 10085686
cyclopropyl (3S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 71095069
[(2S,3S,5R)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]methyl acetate
CID 71093939
(2S,3S)-3-(4-chlorophenyl)-N-[4-[[(2R,3S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carbonyl]amino]phenyl]-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxamide
CID 46226543
[(2R)-1-(18F)fluoropropan-2-yl] (1R,2S,3S,5S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 10497263

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,5R)-3-(4-chlorophenyl)-2-[(R)-cyclopropyl(methoxy)methyl]-8-methyl-8-azabicyclo[3.2.1]octane?
The IUPAC name of (1S,2R,3R,5R)-3-(4-chlorophenyl)-2-[(R)-cyclopropyl(methoxy)methyl]-8-methyl-8-azabicyclo[3.2.1]octane (CID 91268065) is (1S,2R,3R,5R)-3-(4-chlorophenyl)-2-[(R)-cyclopropyl(methoxy)methyl]-8-methyl-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for (1S,2R,3R,5R)-3-(4-chlorophenyl)-2-[(R)-cyclopropyl(methoxy)methyl]-8-methyl-8-azabicyclo[3.2.1]octane?
The canonical SMILES for (1S,2R,3R,5R)-3-(4-chlorophenyl)-2-[(R)-cyclopropyl(methoxy)methyl]-8-methyl-8-azabicyclo[3.2.1]octane is CO[C@H](C1CC1)[C@@H]1[C@H](c2ccc(Cl)cc2)C[C@H]2CC[C@@H]1N2C.
What is the InChIKey of (1S,2R,3R,5R)-3-(4-chlorophenyl)-2-[(R)-cyclopropyl(methoxy)methyl]-8-methyl-8-azabicyclo[3.2.1]octane?
The InChIKey is AMAVBRGSVFLAAY-ICBNADEASA-N. The full InChI is InChI=1S/C19H26ClNO/c1-21-15-9-10-17(21)18(19(22-2)13-3-4-13)16(11-15)12-5-7-14(20)8-6-12/h5-8,13,15-19H,3-4,9-11H2,1-2H3/t15-,16+,17+,18-,19-/m1/s1.
What are the key properties of (1S,2R,3R,5R)-3-(4-chlorophenyl)-2-[(R)-cyclopropyl(methoxy)methyl]-8-methyl-8-azabicyclo[3.2.1]octane?
(1S,2R,3R,5R)-3-(4-chlorophenyl)-2-[(R)-cyclopropyl(methoxy)methyl]-8-methyl-8-azabicyclo[3.2.1]octane has a molecular weight of 319.88 g/mol, XLogP of 4.33, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,5R)-3-(4-chlorophenyl)-2-[(R)-cyclopropyl(methoxy)methyl]-8-methyl-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 91268065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).