ethyl (1R,5S)-3-[2-[(3-methoxybenzoyl)amino]ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate

C20H29N3O4 — CID 70683569

IUPACethyl (1R,5S)-3-[2-[(3-methoxybenzoyl)amino]ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCCOC(=O)N1[C@@H]2CC[C@H]1CC(NCCNC(=O)c1cccc(OC)c1)C2
InChIInChI=1S/C20H29N3O4/c1-3-27-20(25)23-16-7-8-17(23)13-15(12-16)21-9-10-22-19(24)14-5-4-6-18(11-14)26-2/h4-6,11,15-17,21H,3,7-10,12-13H2,1-2H3,(H,22,24)/t15?,16-,17+
InChIKeyBGDCDNMUAYHSIA-ALOPSCKCSA-N
MW375.47 g/mol
LogP2.17
Rot. Bonds7

About ethyl (1R,5S)-3-[2-[(3-methoxybenzoyl)amino]ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate

ethyl (1R,5S)-3-[2-[(3-methoxybenzoyl)amino]ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 70683569) has the molecular formula C20H29N3O4 and a molecular weight of 375.47 g/mol. Its IUPAC name is ethyl (1R,5S)-3-[2-[(3-methoxybenzoyl)amino]ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nameethyl (1R,5S)-3-[2-[(3-methoxybenzoyl)amino]ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID70683569
Molecular FormulaC20H29N3O4
Molecular Weight375.47 g/mol
Exact Mass375.22
IUPAC Nameethyl (1R,5S)-3-[2-[(3-methoxybenzoyl)amino]ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCCOC(=O)N1[C@@H]2CC[C@H]1CC(NCCNC(=O)c1cccc(OC)c1)C2
InChIInChI=1S/C20H29N3O4/c1-3-27-20(25)23-16-7-8-17(23)13-15(12-16)21-9-10-22-19(24)14-5-4-6-18(11-14)26-2/h4-6,11,15-17,21H,3,7-10,12-13H2,1-2H3,(H,22,24)/t15?,16-,17+
InChIKeyBGDCDNMUAYHSIA-ALOPSCKCSA-N
XLogP2.17
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze ethyl (1R,5S)-3-[2-[(3-methoxybenzoyl)amino]ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate with MolForge

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Related Compounds

PF-429242
CID 23661637
N-(1-benzylpiperidin-4-yl)-3,5-dimethoxybenzamide
CID 14514271
3-Methoxy-N-piperidin-4-yl-benzamide
CID 1445157
3-methoxy-N-(4-phenylbutan-2-yl)benzamide
CID 2914414
3-methoxy-N-[2-(morpholin-4-yl)ethyl]benzamide
CID 3118713
N-[(1-ethylpyrrolidin-2-yl)methyl]-2,3-dimethoxybenzamide
CID 5323845
N-Ethyl-4-{(3-methoxy-phenyl)-[8-(3-methyl-but-2-enyl)-8-aza-bicyclo[3.2.1]oct-3-ylidene]-methyl}-benzamide
CID 44306977
N-Ethyl-4-[(3-methoxy-phenyl)-(8-phenethyl-8-aza-bicyclo[3.2.1]oct-3-ylidene)-methyl]-benzamide
CID 44307198
3-[[(1S,5R)-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzamide
CID 49865733
3-[[(1R,5S)-8-[(4-methylphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzamide
CID 52943162
3-[[(1R,5S)-8-[(3-methylphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzamide
CID 52945626
4-(1-propan-2-ylpiperidin-4-yl)oxy-N-(1-propan-2-ylpyrrolidin-3-yl)benzamide
CID 127036359

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,5S)-3-[2-[(3-methoxybenzoyl)amino]ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of ethyl (1R,5S)-3-[2-[(3-methoxybenzoyl)amino]ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 70683569) is ethyl (1R,5S)-3-[2-[(3-methoxybenzoyl)amino]ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for ethyl (1R,5S)-3-[2-[(3-methoxybenzoyl)amino]ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for ethyl (1R,5S)-3-[2-[(3-methoxybenzoyl)amino]ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate is CCOC(=O)N1[C@@H]2CC[C@H]1CC(NCCNC(=O)c1cccc(OC)c1)C2.
What is the InChIKey of ethyl (1R,5S)-3-[2-[(3-methoxybenzoyl)amino]ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is BGDCDNMUAYHSIA-ALOPSCKCSA-N. The full InChI is InChI=1S/C20H29N3O4/c1-3-27-20(25)23-16-7-8-17(23)13-15(12-16)21-9-10-22-19(24)14-5-4-6-18(11-14)26-2/h4-6,11,15-17,21H,3,7-10,12-13H2,1-2H3,(H,22,24)/t15?,16-,17+.
What are the key properties of ethyl (1R,5S)-3-[2-[(3-methoxybenzoyl)amino]ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
ethyl (1R,5S)-3-[2-[(3-methoxybenzoyl)amino]ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 375.47 g/mol, XLogP of 2.17, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,5S)-3-[2-[(3-methoxybenzoyl)amino]ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 70683569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).