ethyl 3-[3-[(2-chloro-4-fluorobenzoyl)amino]propyl]-8-azabicyclo[3.2.1]octane-8-carboxylate

C20H26ClFN2O3 — CID 58346854

IUPACethyl 3-[3-[(2-chloro-4-fluorobenzoyl)amino]propyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCCOC(=O)N1C2CCC1CC(CCCNC(=O)c1ccc(F)cc1Cl)C2
InChIInChI=1S/C20H26ClFN2O3/c1-2-27-20(26)24-15-6-7-16(24)11-13(10-15)4-3-9-23-19(25)17-8-5-14(22)12-18(17)21/h5,8,12-13,15-16H,2-4,6-7,9-11H2,1H3,(H,23,25)
InChIKeyCNLIDYJRPJRBQF-UHFFFAOYSA-N
MW396.89 g/mol
LogP4.39
Rot. Bonds6

About ethyl 3-[3-[(2-chloro-4-fluorobenzoyl)amino]propyl]-8-azabicyclo[3.2.1]octane-8-carboxylate

ethyl 3-[3-[(2-chloro-4-fluorobenzoyl)amino]propyl]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 58346854) has the molecular formula C20H26ClFN2O3 and a molecular weight of 396.89 g/mol. Its IUPAC name is ethyl 3-[3-[(2-chloro-4-fluorobenzoyl)amino]propyl]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nameethyl 3-[3-[(2-chloro-4-fluorobenzoyl)amino]propyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID58346854
Molecular FormulaC20H26ClFN2O3
Molecular Weight396.89 g/mol
Exact Mass396.16
IUPAC Nameethyl 3-[3-[(2-chloro-4-fluorobenzoyl)amino]propyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCCOC(=O)N1C2CCC1CC(CCCNC(=O)c1ccc(F)cc1Cl)C2
InChIInChI=1S/C20H26ClFN2O3/c1-2-27-20(26)24-15-6-7-16(24)11-13(10-15)4-3-9-23-19(25)17-8-5-14(22)12-18(17)21/h5,8,12-13,15-16H,2-4,6-7,9-11H2,1H3,(H,23,25)
InChIKeyCNLIDYJRPJRBQF-UHFFFAOYSA-N
XLogP4.39
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.89
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 3-[3-[(2-chloro-4-fluorobenzoyl)amino]propyl]-8-azabicyclo[3.2.1]octane-8-carboxylate with MolForge

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Related Compounds

ethyl 3-[3-(pyridine-2-carbonylamino)propyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 58346855
ethyl 3-[3-[(2-thiophen-2-ylacetyl)amino]propyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 58346879
N-(3-aminobutyl)-2-chloro-4-fluorobenzamide
CID 63254096
2-amino-N-(3-cyclopentylpropyl)-4-fluorobenzamide
CID 106006269
N-(3-cyclopentylpropyl)-4-fluoro-2-hydroxybenzamide
CID 106011705
2-chloro-N-[2-(diethylamino)ethyl]-4-fluorobenzamide
CID 17144545
6-[(2-chloro-4-fluorobenzoyl)amino]hexanoic acid
CID 16782062
2-chloro-N-[3-(2,4-difluoroanilino)-3-oxopropyl]-4-fluorobenzamide
CID 55753021
N-(3-amino-3-sulfanylidenepropyl)-2-chloro-4-fluorobenzamide
CID 62666116
2-chloro-N-[2-(dimethylamino)ethyl]-4-fluorobenzamide
CID 6465941
ethyl (1R,5S)-3-[2-[(3,4-difluorobenzoyl)amino]ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 70692025
ethyl N-[1-[(2-chloro-4-fluorobenzoyl)amino]-4-methylpentan-2-yl]carbamate
CID 42959646

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-[(2-chloro-4-fluorobenzoyl)amino]propyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of ethyl 3-[3-[(2-chloro-4-fluorobenzoyl)amino]propyl]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 58346854) is ethyl 3-[3-[(2-chloro-4-fluorobenzoyl)amino]propyl]-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for ethyl 3-[3-[(2-chloro-4-fluorobenzoyl)amino]propyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for ethyl 3-[3-[(2-chloro-4-fluorobenzoyl)amino]propyl]-8-azabicyclo[3.2.1]octane-8-carboxylate is CCOC(=O)N1C2CCC1CC(CCCNC(=O)c1ccc(F)cc1Cl)C2.
What is the InChIKey of ethyl 3-[3-[(2-chloro-4-fluorobenzoyl)amino]propyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is CNLIDYJRPJRBQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClFN2O3/c1-2-27-20(26)24-15-6-7-16(24)11-13(10-15)4-3-9-23-19(25)17-8-5-14(22)12-18(17)21/h5,8,12-13,15-16H,2-4,6-7,9-11H2,1H3,(H,23,25).
What are the key properties of ethyl 3-[3-[(2-chloro-4-fluorobenzoyl)amino]propyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
ethyl 3-[3-[(2-chloro-4-fluorobenzoyl)amino]propyl]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 396.89 g/mol, XLogP of 4.39, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-[(2-chloro-4-fluorobenzoyl)amino]propyl]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 58346854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).