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

C17H30N4O3 — CID 70691924

IUPACethyl (1R,5S)-3-[2-(pyrrolidine-1-carbonylamino)ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCCOC(=O)N1[C@@H]2CC[C@H]1CC(NCCNC(=O)N1CCCC1)C2
InChIInChI=1S/C17H30N4O3/c1-2-24-17(23)21-14-5-6-15(21)12-13(11-14)18-7-8-19-16(22)20-9-3-4-10-20/h13-15,18H,2-12H2,1H3,(H,19,22)/t13?,14-,15+
InChIKeyNQUDHBYQLXOBRO-GOOCMWNKSA-N
MW338.45 g/mol
LogP1.53
Rot. Bonds5

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

ethyl (1R,5S)-3-[2-(pyrrolidine-1-carbonylamino)ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 70691924) has the molecular formula C17H30N4O3 and a molecular weight of 338.45 g/mol. Its IUPAC name is ethyl (1R,5S)-3-[2-(pyrrolidine-1-carbonylamino)ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nameethyl (1R,5S)-3-[2-(pyrrolidine-1-carbonylamino)ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID70691924
Molecular FormulaC17H30N4O3
Molecular Weight338.45 g/mol
Exact Mass338.23
IUPAC Nameethyl (1R,5S)-3-[2-(pyrrolidine-1-carbonylamino)ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCCOC(=O)N1[C@@H]2CC[C@H]1CC(NCCNC(=O)N1CCCC1)C2
InChIInChI=1S/C17H30N4O3/c1-2-24-17(23)21-14-5-6-15(21)12-13(11-14)18-7-8-19-16(22)20-9-3-4-10-20/h13-15,18H,2-12H2,1H3,(H,19,22)/t13?,14-,15+
InChIKeyNQUDHBYQLXOBRO-GOOCMWNKSA-N
XLogP1.53
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 51.53
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-(pyrrolidine-1-carbonylamino)ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of ethyl (1R,5S)-3-[2-(pyrrolidine-1-carbonylamino)ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 70691924) is ethyl (1R,5S)-3-[2-(pyrrolidine-1-carbonylamino)ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for ethyl (1R,5S)-3-[2-(pyrrolidine-1-carbonylamino)ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for ethyl (1R,5S)-3-[2-(pyrrolidine-1-carbonylamino)ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate is CCOC(=O)N1[C@@H]2CC[C@H]1CC(NCCNC(=O)N1CCCC1)C2.
What is the InChIKey of ethyl (1R,5S)-3-[2-(pyrrolidine-1-carbonylamino)ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is NQUDHBYQLXOBRO-GOOCMWNKSA-N. The full InChI is InChI=1S/C17H30N4O3/c1-2-24-17(23)21-14-5-6-15(21)12-13(11-14)18-7-8-19-16(22)20-9-3-4-10-20/h13-15,18H,2-12H2,1H3,(H,19,22)/t13?,14-,15+.
What are the key properties of ethyl (1R,5S)-3-[2-(pyrrolidine-1-carbonylamino)ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
ethyl (1R,5S)-3-[2-(pyrrolidine-1-carbonylamino)ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 338.45 g/mol, XLogP of 1.53, 5 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-(pyrrolidine-1-carbonylamino)ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 70691924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).