(1R,5S,6S)-3-[(3-chlorophenyl)methyl]-N-(2-methylpropyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid

C20H26ClF3N2O4 — CID 155845034

IUPAC(1R,5S,6S)-3-[(3-chlorophenyl)methyl]-N-(2-methylpropyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(C)CNC(=O)[C@H]1C[C@@H]2CN(Cc3cccc(Cl)c3)C[C@H]1O2.O=C(O)C(F)(F)F
InChIInChI=1S/C18H25ClN2O2.C2HF3O2/c1-12(2)8-20-18(22)16-7-15-10-21(11-17(16)23-15)9-13-4-3-5-14(19)6-13;3-2(4,5)1(6)7/h3-6,12,15-17H,7-11H2,1-2H3,(H,20,22);(H,6,7)/t15-,16+,17-;/m1./s1
InChIKeyLMFCUGHKIVBVMJ-UNLWNTODSA-N
MW450.89 g/mol
LogP3.33
Rot. Bonds5

About (1R,5S,6S)-3-[(3-chlorophenyl)methyl]-N-(2-methylpropyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid

(1R,5S,6S)-3-[(3-chlorophenyl)methyl]-N-(2-methylpropyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155845034) has the molecular formula C20H26ClF3N2O4 and a molecular weight of 450.89 g/mol. Its IUPAC name is (1R,5S,6S)-3-[(3-chlorophenyl)methyl]-N-(2-methylpropyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(1R,5S,6S)-3-[(3-chlorophenyl)methyl]-N-(2-methylpropyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155845034
Molecular FormulaC20H26ClF3N2O4
Molecular Weight450.89 g/mol
Exact Mass450.15
IUPAC Name(1R,5S,6S)-3-[(3-chlorophenyl)methyl]-N-(2-methylpropyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(C)CNC(=O)[C@H]1C[C@@H]2CN(Cc3cccc(Cl)c3)C[C@H]1O2.O=C(O)C(F)(F)F
InChIInChI=1S/C18H25ClN2O2.C2HF3O2/c1-12(2)8-20-18(22)16-7-15-10-21(11-17(16)23-15)9-13-4-3-5-14(19)6-13;3-2(4,5)1(6)7/h3-6,12,15-17H,7-11H2,1-2H3,(H,20,22);(H,6,7)/t15-,16+,17-;/m1./s1
InChIKeyLMFCUGHKIVBVMJ-UNLWNTODSA-N
XLogP3.33
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.89
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(1R,5S,6S)-3-[(5-methylfuran-2-yl)methyl]-N-(2-methylpropyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid
CID 155851330
(1R,5S,6S)-N,3-bis(2-methylpropyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid
CID 155846808
(1R,5S,6S)-3-(cyclopropylmethyl)-N-(2-methylpropyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid
CID 155827861
(1R,5S,6S)-N-benzyl-3-[(4-methoxyphenyl)methyl]-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid
CID 155859930
(1R,5S,6S)-3-[(4-methylphenyl)methyl]-N-propan-2-yl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid
CID 155851078
(1S,5R,6S)-3-benzyl-N-methyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 155553389
[(1R,5S,6S)-3-[(3-methylphenyl)methyl]-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid
CID 155826747
(1S,5S,6S)-3-benzyl-N-phenyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 98780108
(1R,5S,6S)-N-(2-methylpropyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid
CID 155846807
N-methyl-3-(3-methylbutyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid
CID 155832550
(1S,5R,6R)-N-benzyl-3-ethyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 133140006
(1S,5R,6R)-N-benzyl-3-[(1-methylpyrazol-4-yl)methyl]-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 133143196

Frequently Asked Questions

What is the IUPAC name of (1R,5S,6S)-3-[(3-chlorophenyl)methyl]-N-(2-methylpropyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (1R,5S,6S)-3-[(3-chlorophenyl)methyl]-N-(2-methylpropyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid (CID 155845034) is (1R,5S,6S)-3-[(3-chlorophenyl)methyl]-N-(2-methylpropyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (1R,5S,6S)-3-[(3-chlorophenyl)methyl]-N-(2-methylpropyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (1R,5S,6S)-3-[(3-chlorophenyl)methyl]-N-(2-methylpropyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid is CC(C)CNC(=O)[C@H]1C[C@@H]2CN(Cc3cccc(Cl)c3)C[C@H]1O2.O=C(O)C(F)(F)F.
What is the InChIKey of (1R,5S,6S)-3-[(3-chlorophenyl)methyl]-N-(2-methylpropyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is LMFCUGHKIVBVMJ-UNLWNTODSA-N. The full InChI is InChI=1S/C18H25ClN2O2.C2HF3O2/c1-12(2)8-20-18(22)16-7-15-10-21(11-17(16)23-15)9-13-4-3-5-14(19)6-13;3-2(4,5)1(6)7/h3-6,12,15-17H,7-11H2,1-2H3,(H,20,22);(H,6,7)/t15-,16+,17-;/m1./s1.
What are the key properties of (1R,5S,6S)-3-[(3-chlorophenyl)methyl]-N-(2-methylpropyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid?
(1R,5S,6S)-3-[(3-chlorophenyl)methyl]-N-(2-methylpropyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 450.89 g/mol, XLogP of 3.33, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,6S)-3-[(3-chlorophenyl)methyl]-N-(2-methylpropyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155845034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).