ethyl 3-(2-aminoethyl)-2-oxocyclododecane-1-carboxylate

C17H31NO3 — CID 143751733

IUPACethyl 3-(2-aminoethyl)-2-oxocyclododecane-1-carboxylate
SMILESCCOC(=O)C1CCCCCCCCCC(CCN)C1=O
InChIInChI=1S/C17H31NO3/c1-2-21-17(20)15-11-9-7-5-3-4-6-8-10-14(12-13-18)16(15)19/h14-15H,2-13,18H2,1H3
InChIKeyIATNKFDCNOBVCK-UHFFFAOYSA-N
MW297.44 g/mol
LogP3.22
Rot. Bonds4

About ethyl 3-(2-aminoethyl)-2-oxocyclododecane-1-carboxylate

ethyl 3-(2-aminoethyl)-2-oxocyclododecane-1-carboxylate (PubChem CID 143751733) has the molecular formula C17H31NO3 and a molecular weight of 297.44 g/mol. Its IUPAC name is ethyl 3-(2-aminoethyl)-2-oxocyclododecane-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-(2-aminoethyl)-2-oxocyclododecane-1-carboxylate
PubChem CID143751733
Molecular FormulaC17H31NO3
Molecular Weight297.44 g/mol
Exact Mass297.23
IUPAC Nameethyl 3-(2-aminoethyl)-2-oxocyclododecane-1-carboxylate
SMILESCCOC(=O)C1CCCCCCCCCC(CCN)C1=O
InChIInChI=1S/C17H31NO3/c1-2-21-17(20)15-11-9-7-5-3-4-6-8-10-14(12-13-18)16(15)19/h14-15H,2-13,18H2,1H3
InChIKeyIATNKFDCNOBVCK-UHFFFAOYSA-N
XLogP3.22
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.44
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-aminoethyl)-2-oxocyclododecane-1-carboxylate?
The IUPAC name of ethyl 3-(2-aminoethyl)-2-oxocyclododecane-1-carboxylate (CID 143751733) is ethyl 3-(2-aminoethyl)-2-oxocyclododecane-1-carboxylate.
What is the SMILES notation for ethyl 3-(2-aminoethyl)-2-oxocyclododecane-1-carboxylate?
The canonical SMILES for ethyl 3-(2-aminoethyl)-2-oxocyclododecane-1-carboxylate is CCOC(=O)C1CCCCCCCCCC(CCN)C1=O.
What is the InChIKey of ethyl 3-(2-aminoethyl)-2-oxocyclododecane-1-carboxylate?
The InChIKey is IATNKFDCNOBVCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NO3/c1-2-21-17(20)15-11-9-7-5-3-4-6-8-10-14(12-13-18)16(15)19/h14-15H,2-13,18H2,1H3.
What are the key properties of ethyl 3-(2-aminoethyl)-2-oxocyclododecane-1-carboxylate?
ethyl 3-(2-aminoethyl)-2-oxocyclododecane-1-carboxylate has a molecular weight of 297.44 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-aminoethyl)-2-oxocyclododecane-1-carboxylate is sourced from PubChem (CID 143751733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).