(1S,5R,6S)-6-N-methyl-3-N-(2-phenylethyl)-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide

C17H23N3O3 — CID 155554689

IUPAC(1S,5R,6S)-6-N-methyl-3-N-(2-phenylethyl)-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide
SMILESCNC(=O)[C@H]1C[C@H]2CN(C(=O)NCCc3ccccc3)C[C@@H]1O2
InChIInChI=1S/C17H23N3O3/c1-18-16(21)14-9-13-10-20(11-15(14)23-13)17(22)19-8-7-12-5-3-2-4-6-12/h2-6,13-15H,7-11H2,1H3,(H,18,21)(H,19,22)/t13-,14-,15-/m0/s1
InChIKeyVQMMFQWNORVCRS-KKUMJFAQSA-N
MW317.39 g/mol
LogP0.77
Rot. Bonds4

About (1S,5R,6S)-6-N-methyl-3-N-(2-phenylethyl)-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide

(1S,5R,6S)-6-N-methyl-3-N-(2-phenylethyl)-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide (PubChem CID 155554689) has the molecular formula C17H23N3O3 and a molecular weight of 317.39 g/mol. Its IUPAC name is (1S,5R,6S)-6-N-methyl-3-N-(2-phenylethyl)-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide.

Molecular Properties

Compound Name(1S,5R,6S)-6-N-methyl-3-N-(2-phenylethyl)-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide
PubChem CID155554689
Molecular FormulaC17H23N3O3
Molecular Weight317.39 g/mol
Exact Mass317.17
IUPAC Name(1S,5R,6S)-6-N-methyl-3-N-(2-phenylethyl)-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide
SMILESCNC(=O)[C@H]1C[C@H]2CN(C(=O)NCCc3ccccc3)C[C@@H]1O2
InChIInChI=1S/C17H23N3O3/c1-18-16(21)14-9-13-10-20(11-15(14)23-13)17(22)19-8-7-12-5-3-2-4-6-12/h2-6,13-15H,7-11H2,1H3,(H,18,21)(H,19,22)/t13-,14-,15-/m0/s1
InChIKeyVQMMFQWNORVCRS-KKUMJFAQSA-N
XLogP0.77
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,5R,6S)-6-N-methyl-3-N-(2-phenylethyl)-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide?
The IUPAC name of (1S,5R,6S)-6-N-methyl-3-N-(2-phenylethyl)-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide (CID 155554689) is (1S,5R,6S)-6-N-methyl-3-N-(2-phenylethyl)-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide.
What is the SMILES notation for (1S,5R,6S)-6-N-methyl-3-N-(2-phenylethyl)-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide?
The canonical SMILES for (1S,5R,6S)-6-N-methyl-3-N-(2-phenylethyl)-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide is CNC(=O)[C@H]1C[C@H]2CN(C(=O)NCCc3ccccc3)C[C@@H]1O2.
What is the InChIKey of (1S,5R,6S)-6-N-methyl-3-N-(2-phenylethyl)-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide?
The InChIKey is VQMMFQWNORVCRS-KKUMJFAQSA-N. The full InChI is InChI=1S/C17H23N3O3/c1-18-16(21)14-9-13-10-20(11-15(14)23-13)17(22)19-8-7-12-5-3-2-4-6-12/h2-6,13-15H,7-11H2,1H3,(H,18,21)(H,19,22)/t13-,14-,15-/m0/s1.
What are the key properties of (1S,5R,6S)-6-N-methyl-3-N-(2-phenylethyl)-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide?
(1S,5R,6S)-6-N-methyl-3-N-(2-phenylethyl)-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide has a molecular weight of 317.39 g/mol, XLogP of 0.77, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,6S)-6-N-methyl-3-N-(2-phenylethyl)-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide is sourced from PubChem (CID 155554689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).