(1S,5R,6S)-N-methyl-3-[(4-methylphenyl)methyl]-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide

C16H22N2O2 — CID 155546389

IUPAC(1S,5R,6S)-N-methyl-3-[(4-methylphenyl)methyl]-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
SMILESCNC(=O)[C@H]1C[C@H]2CN(Cc3ccc(C)cc3)C[C@@H]1O2
InChIInChI=1S/C16H22N2O2/c1-11-3-5-12(6-4-11)8-18-9-13-7-14(16(19)17-2)15(10-18)20-13/h3-6,13-15H,7-10H2,1-2H3,(H,17,19)/t13-,14-,15-/m0/s1
InChIKeyFHJFPLGABRWUAV-KKUMJFAQSA-N
MW274.36 g/mol
LogP1.33
Rot. Bonds3

About (1S,5R,6S)-N-methyl-3-[(4-methylphenyl)methyl]-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide

(1S,5R,6S)-N-methyl-3-[(4-methylphenyl)methyl]-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide (PubChem CID 155546389) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is (1S,5R,6S)-N-methyl-3-[(4-methylphenyl)methyl]-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide.

Molecular Properties

Compound Name(1S,5R,6S)-N-methyl-3-[(4-methylphenyl)methyl]-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
PubChem CID155546389
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name(1S,5R,6S)-N-methyl-3-[(4-methylphenyl)methyl]-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
SMILESCNC(=O)[C@H]1C[C@H]2CN(Cc3ccc(C)cc3)C[C@@H]1O2
InChIInChI=1S/C16H22N2O2/c1-11-3-5-12(6-4-11)8-18-9-13-7-14(16(19)17-2)15(10-18)20-13/h3-6,13-15H,7-10H2,1-2H3,(H,17,19)/t13-,14-,15-/m0/s1
InChIKeyFHJFPLGABRWUAV-KKUMJFAQSA-N
XLogP1.33
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1S,5R,6S)-3-N-benzyl-6-N-(cyclopropylmethyl)-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide
CID 155540278
(1S,5R,6S)-N-benzyl-3-cyclopropylsulfonyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 155541101
(1S,5R,6S)-N-benzyl-6-(pyrrolidine-1-carbonyl)-8-oxa-3-azabicyclo[3.2.1]octane-3-carboxamide
CID 155542677
(1S,5R,6S)-N-benzyl-3-(2-methylpropylsulfonyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 155548505
(1S,5R,6S)-6-N-benzyl-3-N-propan-2-yl-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide
CID 155551736
(1S,5R,6S)-3-N-benzyl-6-N-propan-2-yl-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide
CID 155552817
(1S,5R,6S)-3-benzyl-N-methyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 155553389
(1S,5R,6S)-N,N-dimethyl-3-(2-phenylethyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 155553743
(1S,5R,6S)-6-N-methyl-3-N-(2-phenylethyl)-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide
CID 155554689
(1S,5R,6S)-N-[(2-methylphenyl)methyl]-6-(pyrrolidine-1-carbonyl)-8-oxa-3-azabicyclo[3.2.1]octane-3-carboxamide
CID 155555770
(1S,5R,6S)-3-N-benzyl-6-N-[2-(dimethylamino)ethyl]-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide
CID 155558632
(1S,5R,6S)-N-(2-phenylethyl)-6-(pyrrolidine-1-carbonyl)-8-oxa-3-azabicyclo[3.2.1]octane-3-carboxamide
CID 155559499

Frequently Asked Questions

What is the IUPAC name of (1S,5R,6S)-N-methyl-3-[(4-methylphenyl)methyl]-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide?
The IUPAC name of (1S,5R,6S)-N-methyl-3-[(4-methylphenyl)methyl]-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide (CID 155546389) is (1S,5R,6S)-N-methyl-3-[(4-methylphenyl)methyl]-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide.
What is the SMILES notation for (1S,5R,6S)-N-methyl-3-[(4-methylphenyl)methyl]-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide?
The canonical SMILES for (1S,5R,6S)-N-methyl-3-[(4-methylphenyl)methyl]-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide is CNC(=O)[C@H]1C[C@H]2CN(Cc3ccc(C)cc3)C[C@@H]1O2.
What is the InChIKey of (1S,5R,6S)-N-methyl-3-[(4-methylphenyl)methyl]-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide?
The InChIKey is FHJFPLGABRWUAV-KKUMJFAQSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-11-3-5-12(6-4-11)8-18-9-13-7-14(16(19)17-2)15(10-18)20-13/h3-6,13-15H,7-10H2,1-2H3,(H,17,19)/t13-,14-,15-/m0/s1.
What are the key properties of (1S,5R,6S)-N-methyl-3-[(4-methylphenyl)methyl]-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide?
(1S,5R,6S)-N-methyl-3-[(4-methylphenyl)methyl]-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide has a molecular weight of 274.36 g/mol, XLogP of 1.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,6S)-N-methyl-3-[(4-methylphenyl)methyl]-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide is sourced from PubChem (CID 155546389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).