ethyl 1-(2-azidoethylamino)-3-ethylcyclopentane-1-carboxylate

C12H22N4O2 — CID 66190834

IUPACethyl 1-(2-azidoethylamino)-3-ethylcyclopentane-1-carboxylate
SMILESCCOC(=O)C1(NCCN=[N+]=[N-])CCC(CC)C1
InChIInChI=1S/C12H22N4O2/c1-3-10-5-6-12(9-10,11(17)18-4-2)14-7-8-15-16-13/h10,14H,3-9H2,1-2H3
InChIKeyKMZPIVGWQPCWOW-UHFFFAOYSA-N
MW254.33 g/mol
LogP2.40
Rot. Bonds7

About ethyl 1-(2-azidoethylamino)-3-ethylcyclopentane-1-carboxylate

ethyl 1-(2-azidoethylamino)-3-ethylcyclopentane-1-carboxylate (PubChem CID 66190834) has the molecular formula C12H22N4O2 and a molecular weight of 254.33 g/mol. Its IUPAC name is ethyl 1-(2-azidoethylamino)-3-ethylcyclopentane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-azidoethylamino)-3-ethylcyclopentane-1-carboxylate
PubChem CID66190834
Molecular FormulaC12H22N4O2
Molecular Weight254.33 g/mol
Exact Mass254.17
IUPAC Nameethyl 1-(2-azidoethylamino)-3-ethylcyclopentane-1-carboxylate
SMILESCCOC(=O)C1(NCCN=[N+]=[N-])CCC(CC)C1
InChIInChI=1S/C12H22N4O2/c1-3-10-5-6-12(9-10,11(17)18-4-2)14-7-8-15-16-13/h10,14H,3-9H2,1-2H3
InChIKeyKMZPIVGWQPCWOW-UHFFFAOYSA-N
XLogP2.40
TPSA87.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2-azidoethylamino)-3-ethylcyclopentane-1-carboxylate?
The IUPAC name of ethyl 1-(2-azidoethylamino)-3-ethylcyclopentane-1-carboxylate (CID 66190834) is ethyl 1-(2-azidoethylamino)-3-ethylcyclopentane-1-carboxylate.
What is the SMILES notation for ethyl 1-(2-azidoethylamino)-3-ethylcyclopentane-1-carboxylate?
The canonical SMILES for ethyl 1-(2-azidoethylamino)-3-ethylcyclopentane-1-carboxylate is CCOC(=O)C1(NCCN=[N+]=[N-])CCC(CC)C1.
What is the InChIKey of ethyl 1-(2-azidoethylamino)-3-ethylcyclopentane-1-carboxylate?
The InChIKey is KMZPIVGWQPCWOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O2/c1-3-10-5-6-12(9-10,11(17)18-4-2)14-7-8-15-16-13/h10,14H,3-9H2,1-2H3.
What are the key properties of ethyl 1-(2-azidoethylamino)-3-ethylcyclopentane-1-carboxylate?
ethyl 1-(2-azidoethylamino)-3-ethylcyclopentane-1-carboxylate has a molecular weight of 254.33 g/mol, XLogP of 2.40, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2-azidoethylamino)-3-ethylcyclopentane-1-carboxylate is sourced from PubChem (CID 66190834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).