diethyl 2-[(3-cyclopent-3-en-1-yl-3-oxopropyl)amino]nonanedioate

C21H35NO5 — CID 70513480

IUPACdiethyl 2-[(3-cyclopent-3-en-1-yl-3-oxopropyl)amino]nonanedioate
SMILESCCOC(=O)CCCCCCC(NCCC(=O)C1CC=CC1)C(=O)OCC
InChIInChI=1S/C21H35NO5/c1-3-26-20(24)14-8-6-5-7-13-18(21(25)27-4-2)22-16-15-19(23)17-11-9-10-12-17/h9-10,17-18,22H,3-8,11-16H2,1-2H3
InChIKeyTZXOXVAYUOZAKZ-UHFFFAOYSA-N
MW381.51 g/mol
LogP3.34
Rot. Bonds15

About diethyl 2-[(3-cyclopent-3-en-1-yl-3-oxopropyl)amino]nonanedioate

diethyl 2-[(3-cyclopent-3-en-1-yl-3-oxopropyl)amino]nonanedioate (PubChem CID 70513480) has the molecular formula C21H35NO5 and a molecular weight of 381.51 g/mol. Its IUPAC name is diethyl 2-[(3-cyclopent-3-en-1-yl-3-oxopropyl)amino]nonanedioate.

Molecular Properties

Compound Namediethyl 2-[(3-cyclopent-3-en-1-yl-3-oxopropyl)amino]nonanedioate
PubChem CID70513480
Molecular FormulaC21H35NO5
Molecular Weight381.51 g/mol
Exact Mass381.25
IUPAC Namediethyl 2-[(3-cyclopent-3-en-1-yl-3-oxopropyl)amino]nonanedioate
SMILESCCOC(=O)CCCCCCC(NCCC(=O)C1CC=CC1)C(=O)OCC
InChIInChI=1S/C21H35NO5/c1-3-26-20(24)14-8-6-5-7-13-18(21(25)27-4-2)22-16-15-19(23)17-11-9-10-12-17/h9-10,17-18,22H,3-8,11-16H2,1-2H3
InChIKeyTZXOXVAYUOZAKZ-UHFFFAOYSA-N
XLogP3.34
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.51
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(3-cyclopent-3-en-1-yl-3-oxopropyl)amino]nonanedioate?
The IUPAC name of diethyl 2-[(3-cyclopent-3-en-1-yl-3-oxopropyl)amino]nonanedioate (CID 70513480) is diethyl 2-[(3-cyclopent-3-en-1-yl-3-oxopropyl)amino]nonanedioate.
What is the SMILES notation for diethyl 2-[(3-cyclopent-3-en-1-yl-3-oxopropyl)amino]nonanedioate?
The canonical SMILES for diethyl 2-[(3-cyclopent-3-en-1-yl-3-oxopropyl)amino]nonanedioate is CCOC(=O)CCCCCCC(NCCC(=O)C1CC=CC1)C(=O)OCC.
What is the InChIKey of diethyl 2-[(3-cyclopent-3-en-1-yl-3-oxopropyl)amino]nonanedioate?
The InChIKey is TZXOXVAYUOZAKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35NO5/c1-3-26-20(24)14-8-6-5-7-13-18(21(25)27-4-2)22-16-15-19(23)17-11-9-10-12-17/h9-10,17-18,22H,3-8,11-16H2,1-2H3.
What are the key properties of diethyl 2-[(3-cyclopent-3-en-1-yl-3-oxopropyl)amino]nonanedioate?
diethyl 2-[(3-cyclopent-3-en-1-yl-3-oxopropyl)amino]nonanedioate has a molecular weight of 381.51 g/mol, XLogP of 3.34, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(3-cyclopent-3-en-1-yl-3-oxopropyl)amino]nonanedioate is sourced from PubChem (CID 70513480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).