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

C19H26ClN3O3 — CID 70694062

IUPACethyl (1R,5S)-3-[2-[(2-chlorobenzoyl)amino]ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCCOC(=O)N1[C@@H]2CC[C@H]1CC(NCCNC(=O)c1ccccc1Cl)C2
InChIInChI=1S/C19H26ClN3O3/c1-2-26-19(25)23-14-7-8-15(23)12-13(11-14)21-9-10-22-18(24)16-5-3-4-6-17(16)20/h3-6,13-15,21H,2,7-12H2,1H3,(H,22,24)/t13?,14-,15+
InChIKeyVCYUAQHMXBLPAZ-GOOCMWNKSA-N
MW379.89 g/mol
LogP2.81
Rot. Bonds6

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

ethyl (1R,5S)-3-[2-[(2-chlorobenzoyl)amino]ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 70694062) has the molecular formula C19H26ClN3O3 and a molecular weight of 379.89 g/mol. Its IUPAC name is ethyl (1R,5S)-3-[2-[(2-chlorobenzoyl)amino]ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nameethyl (1R,5S)-3-[2-[(2-chlorobenzoyl)amino]ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID70694062
Molecular FormulaC19H26ClN3O3
Molecular Weight379.89 g/mol
Exact Mass379.17
IUPAC Nameethyl (1R,5S)-3-[2-[(2-chlorobenzoyl)amino]ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCCOC(=O)N1[C@@H]2CC[C@H]1CC(NCCNC(=O)c1ccccc1Cl)C2
InChIInChI=1S/C19H26ClN3O3/c1-2-26-19(25)23-14-7-8-15(23)12-13(11-14)21-9-10-22-18(24)16-5-3-4-6-17(16)20/h3-6,13-15,21H,2,7-12H2,1H3,(H,22,24)/t13?,14-,15+
InChIKeyVCYUAQHMXBLPAZ-GOOCMWNKSA-N
XLogP2.81
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.89
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (1R,5S)-3-[2-[(2-chlorobenzoyl)amino]ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of ethyl (1R,5S)-3-[2-[(2-chlorobenzoyl)amino]ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 70694062) is ethyl (1R,5S)-3-[2-[(2-chlorobenzoyl)amino]ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for ethyl (1R,5S)-3-[2-[(2-chlorobenzoyl)amino]ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for ethyl (1R,5S)-3-[2-[(2-chlorobenzoyl)amino]ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate is CCOC(=O)N1[C@@H]2CC[C@H]1CC(NCCNC(=O)c1ccccc1Cl)C2.
What is the InChIKey of ethyl (1R,5S)-3-[2-[(2-chlorobenzoyl)amino]ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is VCYUAQHMXBLPAZ-GOOCMWNKSA-N. The full InChI is InChI=1S/C19H26ClN3O3/c1-2-26-19(25)23-14-7-8-15(23)12-13(11-14)21-9-10-22-18(24)16-5-3-4-6-17(16)20/h3-6,13-15,21H,2,7-12H2,1H3,(H,22,24)/t13?,14-,15+.
What are the key properties of ethyl (1R,5S)-3-[2-[(2-chlorobenzoyl)amino]ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
ethyl (1R,5S)-3-[2-[(2-chlorobenzoyl)amino]ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 379.89 g/mol, XLogP of 2.81, 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-[(2-chlorobenzoyl)amino]ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 70694062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).