diethyl 2-[(2E)-2-(1-methylpyrrolidin-2-ylidene)ethylidene]propanedioate

C14H21NO4 — CID 130327972

IUPACdiethyl 2-[(2E)-2-(1-methylpyrrolidin-2-ylidene)ethylidene]propanedioate
SMILESCCOC(=O)C(=C/C=C1\CCCN1C)C(=O)OCC
InChIInChI=1S/C14H21NO4/c1-4-18-13(16)12(14(17)19-5-2)9-8-11-7-6-10-15(11)3/h8-9H,4-7,10H2,1-3H3/b11-8+
InChIKeyGHUUSYYWLJRZGP-DHZHZOJOSA-N
MW267.32 g/mol
LogP1.65
Rot. Bonds5

About diethyl 2-[(2E)-2-(1-methylpyrrolidin-2-ylidene)ethylidene]propanedioate

diethyl 2-[(2E)-2-(1-methylpyrrolidin-2-ylidene)ethylidene]propanedioate (PubChem CID 130327972) has the molecular formula C14H21NO4 and a molecular weight of 267.32 g/mol. Its IUPAC name is diethyl 2-[(2E)-2-(1-methylpyrrolidin-2-ylidene)ethylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(2E)-2-(1-methylpyrrolidin-2-ylidene)ethylidene]propanedioate
PubChem CID130327972
Molecular FormulaC14H21NO4
Molecular Weight267.32 g/mol
Exact Mass267.15
IUPAC Namediethyl 2-[(2E)-2-(1-methylpyrrolidin-2-ylidene)ethylidene]propanedioate
SMILESCCOC(=O)C(=C/C=C1\CCCN1C)C(=O)OCC
InChIInChI=1S/C14H21NO4/c1-4-18-13(16)12(14(17)19-5-2)9-8-11-7-6-10-15(11)3/h8-9H,4-7,10H2,1-3H3/b11-8+
InChIKeyGHUUSYYWLJRZGP-DHZHZOJOSA-N
XLogP1.65
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.32
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

bis(2-ethylhexyl) 2-[(2E)-2-(1-methylpyrrolidin-2-ylidene)ethylidene]propanedioate
CID 130327971
N,N'-diethyl-2-[(2E)-2-(1-methylpyrrolidin-2-ylidene)ethylidene]propanediamide
CID 130327937
(2E)-2-(1-methylpyrrolidin-2-ylidene)acetaldehyde
CID 45092485
ethyl (E)-2-acetyl-4-(2-oxopyrrolidin-1-yl)but-2-enoate
CID 121001319
ethyl (2Z)-2-isocyanato-2-(1-methylpyrrolidin-2-ylidene)acetate
CID 131863017
diethyl 2-[2-(1-methyl-4-pyridinylidene)ethylidene]propanedioate;yttrium
CID 159343897
diethyl 2-(3-methylbut-2-enylidene)propanedioate
CID 10987948
methyl (2Z)-2-(1-methylpyrrolidin-2-ylidene)acetate
CID 74890594
ethyl 2-[2,6-dimethoxy-4-[(1-methylpyrrolidin-2-ylidene)methyl]phenoxy]acetate
CID 162117699
ethane;(Z)-(1-methylpyrrolidin-2-ylidene)methanol
CID 142164978
ethyl 4-methyl-3-oxo-1,4-diazepane-1-carboxylate
CID 102892971
N-(3-ethylpentan-3-yl)acetamide;1-methylpyrrolidin-2-one
CID 158275289

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(2E)-2-(1-methylpyrrolidin-2-ylidene)ethylidene]propanedioate?
The IUPAC name of diethyl 2-[(2E)-2-(1-methylpyrrolidin-2-ylidene)ethylidene]propanedioate (CID 130327972) is diethyl 2-[(2E)-2-(1-methylpyrrolidin-2-ylidene)ethylidene]propanedioate.
What is the SMILES notation for diethyl 2-[(2E)-2-(1-methylpyrrolidin-2-ylidene)ethylidene]propanedioate?
The canonical SMILES for diethyl 2-[(2E)-2-(1-methylpyrrolidin-2-ylidene)ethylidene]propanedioate is CCOC(=O)C(=C/C=C1\CCCN1C)C(=O)OCC.
What is the InChIKey of diethyl 2-[(2E)-2-(1-methylpyrrolidin-2-ylidene)ethylidene]propanedioate?
The InChIKey is GHUUSYYWLJRZGP-DHZHZOJOSA-N. The full InChI is InChI=1S/C14H21NO4/c1-4-18-13(16)12(14(17)19-5-2)9-8-11-7-6-10-15(11)3/h8-9H,4-7,10H2,1-3H3/b11-8+.
What are the key properties of diethyl 2-[(2E)-2-(1-methylpyrrolidin-2-ylidene)ethylidene]propanedioate?
diethyl 2-[(2E)-2-(1-methylpyrrolidin-2-ylidene)ethylidene]propanedioate has a molecular weight of 267.32 g/mol, XLogP of 1.65, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(2E)-2-(1-methylpyrrolidin-2-ylidene)ethylidene]propanedioate is sourced from PubChem (CID 130327972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).