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

C19H25Cl2NO — CID 90779158

IUPAC(1S,2R,3R,5R)-2-[(R)-cyclopropyl(methoxy)methyl]-3-(3,4-dichlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane
SMILESCO[C@H](C1CC1)[C@@H]1[C@H](c2ccc(Cl)c(Cl)c2)C[C@H]2CC[C@@H]1N2C
InChIInChI=1S/C19H25Cl2NO/c1-22-13-6-8-17(22)18(19(23-2)11-3-4-11)14(10-13)12-5-7-15(20)16(21)9-12/h5,7,9,11,13-14,17-19H,3-4,6,8,10H2,1-2H3/t13-,14+,17+,18-,19-/m1/s1
InChIKeySQKCIZUOLCAJBX-AUKGUFSJSA-N
MW354.32 g/mol
LogP4.98
Rot. Bonds4

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

(1S,2R,3R,5R)-2-[(R)-cyclopropyl(methoxy)methyl]-3-(3,4-dichlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane (PubChem CID 90779158) has the molecular formula C19H25Cl2NO and a molecular weight of 354.32 g/mol. Its IUPAC name is (1S,2R,3R,5R)-2-[(R)-cyclopropyl(methoxy)methyl]-3-(3,4-dichlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name(1S,2R,3R,5R)-2-[(R)-cyclopropyl(methoxy)methyl]-3-(3,4-dichlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane
PubChem CID90779158
Molecular FormulaC19H25Cl2NO
Molecular Weight354.32 g/mol
Exact Mass353.13
IUPAC Name(1S,2R,3R,5R)-2-[(R)-cyclopropyl(methoxy)methyl]-3-(3,4-dichlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane
SMILESCO[C@H](C1CC1)[C@@H]1[C@H](c2ccc(Cl)c(Cl)c2)C[C@H]2CC[C@@H]1N2C
InChIInChI=1S/C19H25Cl2NO/c1-22-13-6-8-17(22)18(19(23-2)11-3-4-11)14(10-13)12-5-7-15(20)16(21)9-12/h5,7,9,11,13-14,17-19H,3-4,6,8,10H2,1-2H3/t13-,14+,17+,18-,19-/m1/s1
InChIKeySQKCIZUOLCAJBX-AUKGUFSJSA-N
XLogP4.98
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 ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(1S,2R,3R,5R)-3-(4-chlorophenyl)-2-[(R)-cyclopropyl(methoxy)methyl]-8-methyl-8-azabicyclo[3.2.1]octane
CID 91268065
(1R,2R,3S)-3-(3,4-dichlorophenyl)-2-(2-methoxyethyl)-8-methyl-8-azabicyclo[3.2.1]octane
CID 70249510
(2S,3R)-3-(3,4-dichlorophenyl)-N-(methoxymethyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxamide
CID 11959202
(Z)-but-2-enedioic acid;(E)-1-[(1R,2S,3R,5S)-3-(3,4-dichlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-N-methoxymethanimine
CID 11954313
methyl (1R,2S,3S,5S)-3-(3,4-dichlorophenyl)-8-(trideuteriomethyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 71752056
methyl 3-(4-bromo-3-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 11291731
N-[[2-[(1R,2S,3S,5S)-3-(3,4-dichlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]phenyl]methylidene]hydroxylamine
CID 140975788
methyl (1S,5R)-3-(4-chloro-3-methylphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 10244732
(E)-1-[(1R,2R,3S)-3-(3,4-dichlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-N-phenylmethoxymethanimine
CID 10150822
(3S,5R)-8-methyl-3-(4-methylphenyl)-2-propan-2-yl-8-azabicyclo[3.2.1]octane;hydrochloride
CID 159017257
5-[(1R,2R,3S)-3-(3,4-dichlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-phenyl-2H-1,3,4-oxadiazole
CID 57283119
2-(6-chloro-3-pyridinyl)-7-methyl-7-azabicyclo[2.2.1]heptane
CID 11601009

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,5R)-2-[(R)-cyclopropyl(methoxy)methyl]-3-(3,4-dichlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane?
The IUPAC name of (1S,2R,3R,5R)-2-[(R)-cyclopropyl(methoxy)methyl]-3-(3,4-dichlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane (CID 90779158) is (1S,2R,3R,5R)-2-[(R)-cyclopropyl(methoxy)methyl]-3-(3,4-dichlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for (1S,2R,3R,5R)-2-[(R)-cyclopropyl(methoxy)methyl]-3-(3,4-dichlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane?
The canonical SMILES for (1S,2R,3R,5R)-2-[(R)-cyclopropyl(methoxy)methyl]-3-(3,4-dichlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane is CO[C@H](C1CC1)[C@@H]1[C@H](c2ccc(Cl)c(Cl)c2)C[C@H]2CC[C@@H]1N2C.
What is the InChIKey of (1S,2R,3R,5R)-2-[(R)-cyclopropyl(methoxy)methyl]-3-(3,4-dichlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane?
The InChIKey is SQKCIZUOLCAJBX-AUKGUFSJSA-N. The full InChI is InChI=1S/C19H25Cl2NO/c1-22-13-6-8-17(22)18(19(23-2)11-3-4-11)14(10-13)12-5-7-15(20)16(21)9-12/h5,7,9,11,13-14,17-19H,3-4,6,8,10H2,1-2H3/t13-,14+,17+,18-,19-/m1/s1.
What are the key properties of (1S,2R,3R,5R)-2-[(R)-cyclopropyl(methoxy)methyl]-3-(3,4-dichlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane?
(1S,2R,3R,5R)-2-[(R)-cyclopropyl(methoxy)methyl]-3-(3,4-dichlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane has a molecular weight of 354.32 g/mol, XLogP of 4.98, 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)-2-[(R)-cyclopropyl(methoxy)methyl]-3-(3,4-dichlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 90779158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).