dipyrrolidin-1-yl (E)-but-2-enedioate

C12H18N2O4 — CID 68896347

IUPACdipyrrolidin-1-yl (E)-but-2-enedioate
SMILESO=C(/C=C/C(=O)ON1CCCC1)ON1CCCC1
InChIInChI=1S/C12H18N2O4/c15-11(17-13-7-1-2-8-13)5-6-12(16)18-14-9-3-4-10-14/h5-6H,1-4,7-10H2/b6-5+
InChIKeyPXGYQKYIFUYMAI-AATRIKPKSA-N
MW254.29 g/mol
LogP0.65
Rot. Bonds4

About dipyrrolidin-1-yl (E)-but-2-enedioate

dipyrrolidin-1-yl (E)-but-2-enedioate (PubChem CID 68896347) has the molecular formula C12H18N2O4 and a molecular weight of 254.29 g/mol. Its IUPAC name is dipyrrolidin-1-yl (E)-but-2-enedioate.

Molecular Properties

Compound Namedipyrrolidin-1-yl (E)-but-2-enedioate
PubChem CID68896347
Molecular FormulaC12H18N2O4
Molecular Weight254.29 g/mol
Exact Mass254.13
IUPAC Namedipyrrolidin-1-yl (E)-but-2-enedioate
SMILESO=C(/C=C/C(=O)ON1CCCC1)ON1CCCC1
InChIInChI=1S/C12H18N2O4/c15-11(17-13-7-1-2-8-13)5-6-12(16)18-14-9-3-4-10-14/h5-6H,1-4,7-10H2/b6-5+
InChIKeyPXGYQKYIFUYMAI-AATRIKPKSA-N
XLogP0.65
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 50.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-oxo-4-piperidin-1-yloxybut-2-enoic acid
CID 54120828
1-O-[(2S)-2-amino-3-methylbutanoyl] 4-O-pyrrolidin-1-yl (E)-but-2-enedioate
CID 87754057
piperidin-1-yl (E)-3-phenylprop-2-enoate
CID 135365277
1-O-[[4-(dimethylamino)phenyl]methyl] 4-O-piperidin-1-yl (E)-but-2-enedioate
CID 174251558
azepan-1-yl acetate
CID 67537261
pyrrolidin-1-yl cyclopropanecarboxylate
CID 154313391
pyrrolidin-1-yl cyclopropanecarboxylate;hydrochloride
CID 174730416
bis[4-[(4-pyrrolidin-1-ylphenoxy)methyl]piperidin-1-yl] (E)-but-2-enedioate
CID 67748279
benzene;piperidin-1-yl acetate
CID 66953580
aziridin-1-yl buta-2,3-dienoate
CID 22966692
piperidin-1-yl 2,2-dichloroacetate
CID 57250123
pyrrolidin-1-yl N-tert-butylcarbamate
CID 23289140

Frequently Asked Questions

What is the IUPAC name of dipyrrolidin-1-yl (E)-but-2-enedioate?
The IUPAC name of dipyrrolidin-1-yl (E)-but-2-enedioate (CID 68896347) is dipyrrolidin-1-yl (E)-but-2-enedioate.
What is the SMILES notation for dipyrrolidin-1-yl (E)-but-2-enedioate?
The canonical SMILES for dipyrrolidin-1-yl (E)-but-2-enedioate is O=C(/C=C/C(=O)ON1CCCC1)ON1CCCC1.
What is the InChIKey of dipyrrolidin-1-yl (E)-but-2-enedioate?
The InChIKey is PXGYQKYIFUYMAI-AATRIKPKSA-N. The full InChI is InChI=1S/C12H18N2O4/c15-11(17-13-7-1-2-8-13)5-6-12(16)18-14-9-3-4-10-14/h5-6H,1-4,7-10H2/b6-5+.
What are the key properties of dipyrrolidin-1-yl (E)-but-2-enedioate?
dipyrrolidin-1-yl (E)-but-2-enedioate has a molecular weight of 254.29 g/mol, XLogP of 0.65, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dipyrrolidin-1-yl (E)-but-2-enedioate is sourced from PubChem (CID 68896347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).