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

C20H27N3O3 — CID 155540642

IUPAC(1S,5R,6S)-N-(4-ethylphenyl)-6-(pyrrolidine-1-carbonyl)-8-oxa-3-azabicyclo[3.2.1]octane-3-carboxamide
SMILESCCc1ccc(NC(=O)N2C[C@@H]3C[C@H](C(=O)N4CCCC4)[C@H](C2)O3)cc1
InChIInChI=1S/C20H27N3O3/c1-2-14-5-7-15(8-6-14)21-20(25)23-12-16-11-17(18(13-23)26-16)19(24)22-9-3-4-10-22/h5-8,16-18H,2-4,9-13H2,1H3,(H,21,25)/t16-,17-,18-/m0/s1
InChIKeyYSIOWASDEKMHDW-BZSNNMDCSA-N
MW357.45 g/mol
LogP2.49
Rot. Bonds3

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

(1S,5R,6S)-N-(4-ethylphenyl)-6-(pyrrolidine-1-carbonyl)-8-oxa-3-azabicyclo[3.2.1]octane-3-carboxamide (PubChem CID 155540642) has the molecular formula C20H27N3O3 and a molecular weight of 357.45 g/mol. Its IUPAC name is (1S,5R,6S)-N-(4-ethylphenyl)-6-(pyrrolidine-1-carbonyl)-8-oxa-3-azabicyclo[3.2.1]octane-3-carboxamide.

Molecular Properties

Compound Name(1S,5R,6S)-N-(4-ethylphenyl)-6-(pyrrolidine-1-carbonyl)-8-oxa-3-azabicyclo[3.2.1]octane-3-carboxamide
PubChem CID155540642
Molecular FormulaC20H27N3O3
Molecular Weight357.45 g/mol
Exact Mass357.21
IUPAC Name(1S,5R,6S)-N-(4-ethylphenyl)-6-(pyrrolidine-1-carbonyl)-8-oxa-3-azabicyclo[3.2.1]octane-3-carboxamide
SMILESCCc1ccc(NC(=O)N2C[C@@H]3C[C@H](C(=O)N4CCCC4)[C@H](C2)O3)cc1
InChIInChI=1S/C20H27N3O3/c1-2-14-5-7-15(8-6-14)21-20(25)23-12-16-11-17(18(13-23)26-16)19(24)22-9-3-4-10-22/h5-8,16-18H,2-4,9-13H2,1H3,(H,21,25)/t16-,17-,18-/m0/s1
InChIKeyYSIOWASDEKMHDW-BZSNNMDCSA-N
XLogP2.49
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1S,5R,6S)-N-(4-ethylphenyl)-6-(pyrrolidine-1-carbonyl)-8-oxa-3-azabicyclo[3.2.1]octane-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-N-(4-methylphenyl)-2-N-(oxolan-2-ylmethyl)pyrrolidine-1,2-dicarboxamide
CID 3219695
N-(4-methylphenyl)-4-(tetrahydrofuran-2-ylcarbonyl)piperazine-1-carboxamide
CID 2975257
N-(4-ethylphenyl)-4-(oxolane-2-carbonyl)piperazine-1-carboxamide
CID 5013878
N-[4-(butan-2-yl)phenyl]-4-(tetrahydrofuran-2-ylcarbonyl)piperazine-1-carboxamide
CID 6467041
(1S,5R,6S)-N-(4-fluorophenyl)-6-(morpholine-4-carbonyl)-8-oxa-3-azabicyclo[3.2.1]octane-3-carboxamide
CID 155538932
(1S,5R,6S)-3-N,6-N-diphenyl-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide
CID 155542500
(1S,5R,6S)-N-benzyl-6-(pyrrolidine-1-carbonyl)-8-oxa-3-azabicyclo[3.2.1]octane-3-carboxamide
CID 155542677
(1S,5R,6S)-3-(3-methylbutyl)-N-phenyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 155543501
(1S,5R,6S)-3-N-(4-ethylphenyl)-6-N-methyl-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide
CID 155544220
(1S,5R,6S)-3-(dimethylsulfamoyl)-N-phenyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 155544966
(1S,5R,6S)-3-N-(4-fluorophenyl)-6-N-(2-methylpropyl)-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide
CID 155545034
(1S,5R,6S)-3-N-(4-fluorophenyl)-6-N-methyl-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide
CID 155545835

Frequently Asked Questions

What is the IUPAC name of (1S,5R,6S)-N-(4-ethylphenyl)-6-(pyrrolidine-1-carbonyl)-8-oxa-3-azabicyclo[3.2.1]octane-3-carboxamide?
The IUPAC name of (1S,5R,6S)-N-(4-ethylphenyl)-6-(pyrrolidine-1-carbonyl)-8-oxa-3-azabicyclo[3.2.1]octane-3-carboxamide (CID 155540642) is (1S,5R,6S)-N-(4-ethylphenyl)-6-(pyrrolidine-1-carbonyl)-8-oxa-3-azabicyclo[3.2.1]octane-3-carboxamide.
What is the SMILES notation for (1S,5R,6S)-N-(4-ethylphenyl)-6-(pyrrolidine-1-carbonyl)-8-oxa-3-azabicyclo[3.2.1]octane-3-carboxamide?
The canonical SMILES for (1S,5R,6S)-N-(4-ethylphenyl)-6-(pyrrolidine-1-carbonyl)-8-oxa-3-azabicyclo[3.2.1]octane-3-carboxamide is CCc1ccc(NC(=O)N2C[C@@H]3C[C@H](C(=O)N4CCCC4)[C@H](C2)O3)cc1.
What is the InChIKey of (1S,5R,6S)-N-(4-ethylphenyl)-6-(pyrrolidine-1-carbonyl)-8-oxa-3-azabicyclo[3.2.1]octane-3-carboxamide?
The InChIKey is YSIOWASDEKMHDW-BZSNNMDCSA-N. The full InChI is InChI=1S/C20H27N3O3/c1-2-14-5-7-15(8-6-14)21-20(25)23-12-16-11-17(18(13-23)26-16)19(24)22-9-3-4-10-22/h5-8,16-18H,2-4,9-13H2,1H3,(H,21,25)/t16-,17-,18-/m0/s1.
What are the key properties of (1S,5R,6S)-N-(4-ethylphenyl)-6-(pyrrolidine-1-carbonyl)-8-oxa-3-azabicyclo[3.2.1]octane-3-carboxamide?
(1S,5R,6S)-N-(4-ethylphenyl)-6-(pyrrolidine-1-carbonyl)-8-oxa-3-azabicyclo[3.2.1]octane-3-carboxamide has a molecular weight of 357.45 g/mol, XLogP of 2.49, 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-(4-ethylphenyl)-6-(pyrrolidine-1-carbonyl)-8-oxa-3-azabicyclo[3.2.1]octane-3-carboxamide is sourced from PubChem (CID 155540642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).