ethyl (1R,5S)-3-[2-(1H-pyrrole-2-carbonylamino)ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate

C17H26N4O3 — CID 70685585

IUPACethyl (1R,5S)-3-[2-(1H-pyrrole-2-carbonylamino)ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCCOC(=O)N1[C@@H]2CC[C@H]1CC(NCCNC(=O)c1ccc[nH]1)C2
InChIInChI=1S/C17H26N4O3/c1-2-24-17(23)21-13-5-6-14(21)11-12(10-13)18-8-9-20-16(22)15-4-3-7-19-15/h3-4,7,12-14,18-19H,2,5-6,8-11H2,1H3,(H,20,22)/t12?,13-,14+
InChIKeyGJFZBTJSFKWBKO-AGUYFDCRSA-N
MW334.42 g/mol
LogP1.49
Rot. Bonds6

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

ethyl (1R,5S)-3-[2-(1H-pyrrole-2-carbonylamino)ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 70685585) has the molecular formula C17H26N4O3 and a molecular weight of 334.42 g/mol. Its IUPAC name is ethyl (1R,5S)-3-[2-(1H-pyrrole-2-carbonylamino)ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nameethyl (1R,5S)-3-[2-(1H-pyrrole-2-carbonylamino)ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID70685585
Molecular FormulaC17H26N4O3
Molecular Weight334.42 g/mol
Exact Mass334.20
IUPAC Nameethyl (1R,5S)-3-[2-(1H-pyrrole-2-carbonylamino)ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCCOC(=O)N1[C@@H]2CC[C@H]1CC(NCCNC(=O)c1ccc[nH]1)C2
InChIInChI=1S/C17H26N4O3/c1-2-24-17(23)21-13-5-6-14(21)11-12(10-13)18-8-9-20-16(22)15-4-3-7-19-15/h3-4,7,12-14,18-19H,2,5-6,8-11H2,1H3,(H,20,22)/t12?,13-,14+
InChIKeyGJFZBTJSFKWBKO-AGUYFDCRSA-N
XLogP1.49
TPSA86.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 51.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl (1R,5S)-3-[2-(1H-pyrrole-2-carbonylamino)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-(1H-pyrrole-2-carbonylamino)ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of ethyl (1R,5S)-3-[2-(1H-pyrrole-2-carbonylamino)ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 70685585) is ethyl (1R,5S)-3-[2-(1H-pyrrole-2-carbonylamino)ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for ethyl (1R,5S)-3-[2-(1H-pyrrole-2-carbonylamino)ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for ethyl (1R,5S)-3-[2-(1H-pyrrole-2-carbonylamino)ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate is CCOC(=O)N1[C@@H]2CC[C@H]1CC(NCCNC(=O)c1ccc[nH]1)C2.
What is the InChIKey of ethyl (1R,5S)-3-[2-(1H-pyrrole-2-carbonylamino)ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is GJFZBTJSFKWBKO-AGUYFDCRSA-N. The full InChI is InChI=1S/C17H26N4O3/c1-2-24-17(23)21-13-5-6-14(21)11-12(10-13)18-8-9-20-16(22)15-4-3-7-19-15/h3-4,7,12-14,18-19H,2,5-6,8-11H2,1H3,(H,20,22)/t12?,13-,14+.
What are the key properties of ethyl (1R,5S)-3-[2-(1H-pyrrole-2-carbonylamino)ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
ethyl (1R,5S)-3-[2-(1H-pyrrole-2-carbonylamino)ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 334.42 g/mol, XLogP of 1.49, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,5S)-3-[2-(1H-pyrrole-2-carbonylamino)ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 70685585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).