ethyl (1R,5S)-3-[2-[(4-fluorobenzoyl)amino]ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate

C19H26FN3O3 — CID 70687830

IUPACethyl (1R,5S)-3-[2-[(4-fluorobenzoyl)amino]ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCCOC(=O)N1[C@@H]2CC[C@H]1CC(NCCNC(=O)c1ccc(F)cc1)C2
InChIInChI=1S/C19H26FN3O3/c1-2-26-19(25)23-16-7-8-17(23)12-15(11-16)21-9-10-22-18(24)13-3-5-14(20)6-4-13/h3-6,15-17,21H,2,7-12H2,1H3,(H,22,24)/t15?,16-,17+
InChIKeyUWIJJKQVHZAEEP-ALOPSCKCSA-N
MW363.43 g/mol
LogP2.30
Rot. Bonds6

About ethyl (1R,5S)-3-[2-[(4-fluorobenzoyl)amino]ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate

ethyl (1R,5S)-3-[2-[(4-fluorobenzoyl)amino]ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 70687830) has the molecular formula C19H26FN3O3 and a molecular weight of 363.43 g/mol. Its IUPAC name is ethyl (1R,5S)-3-[2-[(4-fluorobenzoyl)amino]ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nameethyl (1R,5S)-3-[2-[(4-fluorobenzoyl)amino]ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID70687830
Molecular FormulaC19H26FN3O3
Molecular Weight363.43 g/mol
Exact Mass363.20
IUPAC Nameethyl (1R,5S)-3-[2-[(4-fluorobenzoyl)amino]ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCCOC(=O)N1[C@@H]2CC[C@H]1CC(NCCNC(=O)c1ccc(F)cc1)C2
InChIInChI=1S/C19H26FN3O3/c1-2-26-19(25)23-16-7-8-17(23)12-15(11-16)21-9-10-22-18(24)13-3-5-14(20)6-4-13/h3-6,15-17,21H,2,7-12H2,1H3,(H,22,24)/t15?,16-,17+
InChIKeyUWIJJKQVHZAEEP-ALOPSCKCSA-N
XLogP2.30
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.43
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl (1R,5S)-3-[2-[(4-fluorobenzoyl)amino]ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate with MolForge

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Related Compounds

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(2S)-1-{2-[(3-{4-[(3,5-difluorophenyl)carbonyl]piperazin-1-yl}-3-oxopropyl)amino]acetyl}pyrrolidine-2-carbonitrile
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tert-butyl 4-[(benzoylamino)methyl]tetrahydro-1(2H)-pyridinecarboxylate
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N-(N-benzylpiperidin-4-yl)-2-fluorobenzamide
CID 825648
Ethyl 4-(2-(2-methylbenzamido)ethylamino)piperidine-1-carboxylate
CID 25010776
Benzamide, N-(1-acetyl-4-piperidinyl)-4-fluoro-
CID 9816738
(2-Fluoro-phenyl)-piperazin-1-yl-methanone
CID 544862
N-(1-Acetylpiperidin-4-yl)benzamide
CID 20754800
methyl N-[2-[(1S,5R)-3-(3-carbamoylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-N-(cyclohexylmethyl)carbamate
CID 155542270
2-fluoro-N-(2,2,6,6-tetramethylpiperidin-4-yl)benzamide
CID 744755

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,5S)-3-[2-[(4-fluorobenzoyl)amino]ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of ethyl (1R,5S)-3-[2-[(4-fluorobenzoyl)amino]ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 70687830) is ethyl (1R,5S)-3-[2-[(4-fluorobenzoyl)amino]ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for ethyl (1R,5S)-3-[2-[(4-fluorobenzoyl)amino]ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for ethyl (1R,5S)-3-[2-[(4-fluorobenzoyl)amino]ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate is CCOC(=O)N1[C@@H]2CC[C@H]1CC(NCCNC(=O)c1ccc(F)cc1)C2.
What is the InChIKey of ethyl (1R,5S)-3-[2-[(4-fluorobenzoyl)amino]ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is UWIJJKQVHZAEEP-ALOPSCKCSA-N. The full InChI is InChI=1S/C19H26FN3O3/c1-2-26-19(25)23-16-7-8-17(23)12-15(11-16)21-9-10-22-18(24)13-3-5-14(20)6-4-13/h3-6,15-17,21H,2,7-12H2,1H3,(H,22,24)/t15?,16-,17+.
What are the key properties of ethyl (1R,5S)-3-[2-[(4-fluorobenzoyl)amino]ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
ethyl (1R,5S)-3-[2-[(4-fluorobenzoyl)amino]ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 363.43 g/mol, XLogP of 2.30, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,5S)-3-[2-[(4-fluorobenzoyl)amino]ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 70687830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).