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

C19H25F2N3O3 — CID 70692025

IUPACethyl (1R,5S)-3-[2-[(3,4-difluorobenzoyl)amino]ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCCOC(=O)N1[C@@H]2CC[C@H]1CC(NCCNC(=O)c1ccc(F)c(F)c1)C2
InChIInChI=1S/C19H25F2N3O3/c1-2-27-19(26)24-14-4-5-15(24)11-13(10-14)22-7-8-23-18(25)12-3-6-16(20)17(21)9-12/h3,6,9,13-15,22H,2,4-5,7-8,10-11H2,1H3,(H,23,25)/t13?,14-,15+
InChIKeyCTNFAGQKYUQNFA-GOOCMWNKSA-N
MW381.42 g/mol
LogP2.44
Rot. Bonds6

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

ethyl (1R,5S)-3-[2-[(3,4-difluorobenzoyl)amino]ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 70692025) has the molecular formula C19H25F2N3O3 and a molecular weight of 381.42 g/mol. Its IUPAC name is ethyl (1R,5S)-3-[2-[(3,4-difluorobenzoyl)amino]ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nameethyl (1R,5S)-3-[2-[(3,4-difluorobenzoyl)amino]ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID70692025
Molecular FormulaC19H25F2N3O3
Molecular Weight381.42 g/mol
Exact Mass381.19
IUPAC Nameethyl (1R,5S)-3-[2-[(3,4-difluorobenzoyl)amino]ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCCOC(=O)N1[C@@H]2CC[C@H]1CC(NCCNC(=O)c1ccc(F)c(F)c1)C2
InChIInChI=1S/C19H25F2N3O3/c1-2-27-19(26)24-14-4-5-15(24)11-13(10-14)22-7-8-23-18(25)12-3-6-16(20)17(21)9-12/h3,6,9,13-15,22H,2,4-5,7-8,10-11H2,1H3,(H,23,25)/t13?,14-,15+
InChIKeyCTNFAGQKYUQNFA-GOOCMWNKSA-N
XLogP2.44
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.42
LogP ≤ 52.44
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-[(3,4-difluorobenzoyl)amino]ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate with MolForge

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Related Compounds

ethyl 3-[3-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]propyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 58346860
methyl (1S,5R)-3-(2-benzamidoethylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 70694061
N-[2-(cyclopropylamino)ethyl]-3-fluoro-4-methylbenzamide
CID 62664386
N-[2-(cyclopropylamino)ethyl]-4-fluoro-3-methylbenzamide;hydrochloride
CID 91659401
N-[3-(cyclopropylamino)propyl]-3,4-difluorobenzamide
CID 43596480
N-[2-(4-aminocyclohexyl)oxyethyl]-3,4-difluorobenzamide
CID 63871300
ethyl 4-[2-[(4-methoxybenzoyl)amino]ethylamino]piperidine-1-carboxylate
CID 25010865
ethyl N-[4-[(3,4-difluorobenzoyl)carbamothioylamino]cyclohexyl]carbamate
CID 118472993
ethyl 3-[2-(N-formyl-2-methylanilino)ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 87343806
ethyl 4-[N-[2-[(3-fluoro-4-methylbenzoyl)amino]ethyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111163846
ethyl 4-[(3,4-difluorobenzoyl)-methylamino]piperidine-1-carboxylate
CID 110868280
benzyl 3-(3,4-difluorobenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171944290

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,5S)-3-[2-[(3,4-difluorobenzoyl)amino]ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of ethyl (1R,5S)-3-[2-[(3,4-difluorobenzoyl)amino]ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 70692025) is ethyl (1R,5S)-3-[2-[(3,4-difluorobenzoyl)amino]ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for ethyl (1R,5S)-3-[2-[(3,4-difluorobenzoyl)amino]ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for ethyl (1R,5S)-3-[2-[(3,4-difluorobenzoyl)amino]ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate is CCOC(=O)N1[C@@H]2CC[C@H]1CC(NCCNC(=O)c1ccc(F)c(F)c1)C2.
What is the InChIKey of ethyl (1R,5S)-3-[2-[(3,4-difluorobenzoyl)amino]ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is CTNFAGQKYUQNFA-GOOCMWNKSA-N. The full InChI is InChI=1S/C19H25F2N3O3/c1-2-27-19(26)24-14-4-5-15(24)11-13(10-14)22-7-8-23-18(25)12-3-6-16(20)17(21)9-12/h3,6,9,13-15,22H,2,4-5,7-8,10-11H2,1H3,(H,23,25)/t13?,14-,15+.
What are the key properties of ethyl (1R,5S)-3-[2-[(3,4-difluorobenzoyl)amino]ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
ethyl (1R,5S)-3-[2-[(3,4-difluorobenzoyl)amino]ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 381.42 g/mol, XLogP of 2.44, 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-[(3,4-difluorobenzoyl)amino]ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 70692025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).