(1S,5R,6S)-6-N-cyclobutyl-3-N-(4-ethylphenyl)-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide

C20H27N3O3 — CID 155555944

IUPAC(1S,5R,6S)-6-N-cyclobutyl-3-N-(4-ethylphenyl)-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide
SMILESCCc1ccc(NC(=O)N2C[C@@H]3C[C@H](C(=O)NC4CCC4)[C@H](C2)O3)cc1
InChIInChI=1S/C20H27N3O3/c1-2-13-6-8-15(9-7-13)22-20(25)23-11-16-10-17(18(12-23)26-16)19(24)21-14-4-3-5-14/h6-9,14,16-18H,2-5,10-12H2,1H3,(H,21,24)(H,22,25)/t16-,17-,18-/m0/s1
InChIKeyCYCYWMJTILJDAU-BZSNNMDCSA-N
MW357.45 g/mol
LogP2.54
Rot. Bonds4

About (1S,5R,6S)-6-N-cyclobutyl-3-N-(4-ethylphenyl)-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide

(1S,5R,6S)-6-N-cyclobutyl-3-N-(4-ethylphenyl)-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide (PubChem CID 155555944) has the molecular formula C20H27N3O3 and a molecular weight of 357.45 g/mol. Its IUPAC name is (1S,5R,6S)-6-N-cyclobutyl-3-N-(4-ethylphenyl)-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide.

Molecular Properties

Compound Name(1S,5R,6S)-6-N-cyclobutyl-3-N-(4-ethylphenyl)-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide
PubChem CID155555944
Molecular FormulaC20H27N3O3
Molecular Weight357.45 g/mol
Exact Mass357.21
IUPAC Name(1S,5R,6S)-6-N-cyclobutyl-3-N-(4-ethylphenyl)-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide
SMILESCCc1ccc(NC(=O)N2C[C@@H]3C[C@H](C(=O)NC4CCC4)[C@H](C2)O3)cc1
InChIInChI=1S/C20H27N3O3/c1-2-13-6-8-15(9-7-13)22-20(25)23-11-16-10-17(18(12-23)26-16)19(24)21-14-4-3-5-14/h6-9,14,16-18H,2-5,10-12H2,1H3,(H,21,24)(H,22,25)/t16-,17-,18-/m0/s1
InChIKeyCYCYWMJTILJDAU-BZSNNMDCSA-N
XLogP2.54
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 52.54
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-cyclobutyl-3-N-(4-ethylphenyl)-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide?
The IUPAC name of (1S,5R,6S)-6-N-cyclobutyl-3-N-(4-ethylphenyl)-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide (CID 155555944) is (1S,5R,6S)-6-N-cyclobutyl-3-N-(4-ethylphenyl)-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide.
What is the SMILES notation for (1S,5R,6S)-6-N-cyclobutyl-3-N-(4-ethylphenyl)-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide?
The canonical SMILES for (1S,5R,6S)-6-N-cyclobutyl-3-N-(4-ethylphenyl)-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide is CCc1ccc(NC(=O)N2C[C@@H]3C[C@H](C(=O)NC4CCC4)[C@H](C2)O3)cc1.
What is the InChIKey of (1S,5R,6S)-6-N-cyclobutyl-3-N-(4-ethylphenyl)-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide?
The InChIKey is CYCYWMJTILJDAU-BZSNNMDCSA-N. The full InChI is InChI=1S/C20H27N3O3/c1-2-13-6-8-15(9-7-13)22-20(25)23-11-16-10-17(18(12-23)26-16)19(24)21-14-4-3-5-14/h6-9,14,16-18H,2-5,10-12H2,1H3,(H,21,24)(H,22,25)/t16-,17-,18-/m0/s1.
What are the key properties of (1S,5R,6S)-6-N-cyclobutyl-3-N-(4-ethylphenyl)-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide?
(1S,5R,6S)-6-N-cyclobutyl-3-N-(4-ethylphenyl)-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide has a molecular weight of 357.45 g/mol, XLogP of 2.54, 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-cyclobutyl-3-N-(4-ethylphenyl)-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide is sourced from PubChem (CID 155555944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).