dimethyl 4-[1-[cyclopentyl(methyl)amino]ethylidene]pent-2-enedioate

C15H23NO4 — CID 151044374

IUPACdimethyl 4-[1-[cyclopentyl(methyl)amino]ethylidene]pent-2-enedioate
SMILESCOC(=O)C=CC(C(=O)OC)=C(C)N(C)C1CCCC1
InChIInChI=1S/C15H23NO4/c1-11(16(2)12-7-5-6-8-12)13(15(18)20-4)9-10-14(17)19-3/h9-10,12H,5-8H2,1-4H3
InChIKeyMCTKWRDPYCJDBX-UHFFFAOYSA-N
MW281.35 g/mol
LogP2.04
Rot. Bonds5

About dimethyl 4-[1-[cyclopentyl(methyl)amino]ethylidene]pent-2-enedioate

dimethyl 4-[1-[cyclopentyl(methyl)amino]ethylidene]pent-2-enedioate (PubChem CID 151044374) has the molecular formula C15H23NO4 and a molecular weight of 281.35 g/mol. Its IUPAC name is dimethyl 4-[1-[cyclopentyl(methyl)amino]ethylidene]pent-2-enedioate.

Molecular Properties

Compound Namedimethyl 4-[1-[cyclopentyl(methyl)amino]ethylidene]pent-2-enedioate
PubChem CID151044374
Molecular FormulaC15H23NO4
Molecular Weight281.35 g/mol
Exact Mass281.16
IUPAC Namedimethyl 4-[1-[cyclopentyl(methyl)amino]ethylidene]pent-2-enedioate
SMILESCOC(=O)C=CC(C(=O)OC)=C(C)N(C)C1CCCC1
InChIInChI=1S/C15H23NO4/c1-11(16(2)12-7-5-6-8-12)13(15(18)20-4)9-10-14(17)19-3/h9-10,12H,5-8H2,1-4H3
InChIKeyMCTKWRDPYCJDBX-UHFFFAOYSA-N
XLogP2.04
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.35
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 4-[1-[cyclopentyl(methyl)amino]ethylidene]pent-2-enedioate?
The IUPAC name of dimethyl 4-[1-[cyclopentyl(methyl)amino]ethylidene]pent-2-enedioate (CID 151044374) is dimethyl 4-[1-[cyclopentyl(methyl)amino]ethylidene]pent-2-enedioate.
What is the SMILES notation for dimethyl 4-[1-[cyclopentyl(methyl)amino]ethylidene]pent-2-enedioate?
The canonical SMILES for dimethyl 4-[1-[cyclopentyl(methyl)amino]ethylidene]pent-2-enedioate is COC(=O)C=CC(C(=O)OC)=C(C)N(C)C1CCCC1.
What is the InChIKey of dimethyl 4-[1-[cyclopentyl(methyl)amino]ethylidene]pent-2-enedioate?
The InChIKey is MCTKWRDPYCJDBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO4/c1-11(16(2)12-7-5-6-8-12)13(15(18)20-4)9-10-14(17)19-3/h9-10,12H,5-8H2,1-4H3.
What are the key properties of dimethyl 4-[1-[cyclopentyl(methyl)amino]ethylidene]pent-2-enedioate?
dimethyl 4-[1-[cyclopentyl(methyl)amino]ethylidene]pent-2-enedioate has a molecular weight of 281.35 g/mol, XLogP of 2.04, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-[1-[cyclopentyl(methyl)amino]ethylidene]pent-2-enedioate is sourced from PubChem (CID 151044374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).