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

C19H26ClN3O3 — CID 70692024

IUPACethyl (1R,5S)-3-[2-[(3-chlorobenzoyl)amino]ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCCOC(=O)N1[C@@H]2CC[C@H]1CC(NCCNC(=O)c1cccc(Cl)c1)C2
InChIInChI=1S/C19H26ClN3O3/c1-2-26-19(25)23-16-6-7-17(23)12-15(11-16)21-8-9-22-18(24)13-4-3-5-14(20)10-13/h3-5,10,15-17,21H,2,6-9,11-12H2,1H3,(H,22,24)/t15?,16-,17+
InChIKeyMHPSIUBJBHDLOA-ALOPSCKCSA-N
MW379.89 g/mol
LogP2.81
Rot. Bonds6

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

ethyl (1R,5S)-3-[2-[(3-chlorobenzoyl)amino]ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 70692024) has the molecular formula C19H26ClN3O3 and a molecular weight of 379.89 g/mol. Its IUPAC name is ethyl (1R,5S)-3-[2-[(3-chlorobenzoyl)amino]ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nameethyl (1R,5S)-3-[2-[(3-chlorobenzoyl)amino]ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID70692024
Molecular FormulaC19H26ClN3O3
Molecular Weight379.89 g/mol
Exact Mass379.17
IUPAC Nameethyl (1R,5S)-3-[2-[(3-chlorobenzoyl)amino]ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCCOC(=O)N1[C@@H]2CC[C@H]1CC(NCCNC(=O)c1cccc(Cl)c1)C2
InChIInChI=1S/C19H26ClN3O3/c1-2-26-19(25)23-16-6-7-17(23)12-15(11-16)21-8-9-22-18(24)13-4-3-5-14(20)10-13/h3-5,10,15-17,21H,2,6-9,11-12H2,1H3,(H,22,24)/t15?,16-,17+
InChIKeyMHPSIUBJBHDLOA-ALOPSCKCSA-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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,5S)-3-[2-[(3-chlorobenzoyl)amino]ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of ethyl (1R,5S)-3-[2-[(3-chlorobenzoyl)amino]ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 70692024) is ethyl (1R,5S)-3-[2-[(3-chlorobenzoyl)amino]ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for ethyl (1R,5S)-3-[2-[(3-chlorobenzoyl)amino]ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for ethyl (1R,5S)-3-[2-[(3-chlorobenzoyl)amino]ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate is CCOC(=O)N1[C@@H]2CC[C@H]1CC(NCCNC(=O)c1cccc(Cl)c1)C2.
What is the InChIKey of ethyl (1R,5S)-3-[2-[(3-chlorobenzoyl)amino]ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is MHPSIUBJBHDLOA-ALOPSCKCSA-N. The full InChI is InChI=1S/C19H26ClN3O3/c1-2-26-19(25)23-16-6-7-17(23)12-15(11-16)21-8-9-22-18(24)13-4-3-5-14(20)10-13/h3-5,10,15-17,21H,2,6-9,11-12H2,1H3,(H,22,24)/t15?,16-,17+.
What are the key properties of ethyl (1R,5S)-3-[2-[(3-chlorobenzoyl)amino]ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
ethyl (1R,5S)-3-[2-[(3-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-[(3-chlorobenzoyl)amino]ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 70692024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).