dimethyl (Z)-2-(2-pyrrolidin-1-ylphenyl)but-2-enedioate

C16H19NO4 — CID 12955040

IUPACdimethyl (Z)-2-(2-pyrrolidin-1-ylphenyl)but-2-enedioate
SMILESCOC(=O)/C=C(\C(=O)OC)c1ccccc1N1CCCC1
InChIInChI=1S/C16H19NO4/c1-20-15(18)11-13(16(19)21-2)12-7-3-4-8-14(12)17-9-5-6-10-17/h3-4,7-8,11H,5-6,9-10H2,1-2H3/b13-11-
InChIKeyXAFFTZPBGHIKPS-QBFSEMIESA-N
MW289.33 g/mol
LogP2.02
Rot. Bonds4

About dimethyl (Z)-2-(2-pyrrolidin-1-ylphenyl)but-2-enedioate

dimethyl (Z)-2-(2-pyrrolidin-1-ylphenyl)but-2-enedioate (PubChem CID 12955040) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is dimethyl (Z)-2-(2-pyrrolidin-1-ylphenyl)but-2-enedioate.

Molecular Properties

Compound Namedimethyl (Z)-2-(2-pyrrolidin-1-ylphenyl)but-2-enedioate
PubChem CID12955040
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Namedimethyl (Z)-2-(2-pyrrolidin-1-ylphenyl)but-2-enedioate
SMILESCOC(=O)/C=C(\C(=O)OC)c1ccccc1N1CCCC1
InChIInChI=1S/C16H19NO4/c1-20-15(18)11-13(16(19)21-2)12-7-3-4-8-14(12)17-9-5-6-10-17/h3-4,7-8,11H,5-6,9-10H2,1-2H3/b13-11-
InChIKeyXAFFTZPBGHIKPS-QBFSEMIESA-N
XLogP2.02
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(azetidin-1-yl)benzoate
CID 131095388
5-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-2-pyrrolidin-1-ylbenzoic acid
CID 168570610
methyl 3-(2-piperidin-1-ylphenyl)prop-2-enoate
CID 169479575
(2-pyrrolidin-1-ylbenzoyl)oxy formate
CID 174847587
2-pyrrolidin-1-ylbenzoyl chloride
CID 140507858
dimethyl (Z)-2-(2-methoxy-5-oxo-3-pyrrolidin-1-yl-2H-furan-4-yl)but-2-enedioate
CID 15184882
dimethyl (E)-2-[2-(piperidine-1-carbonyl)anilino]but-2-enedioate
CID 168568395
N-phenyl-2-pyrrolidin-1-ylbenzamide
CID 168515905
methyl 2-(4-ethylpiperazin-1-yl)benzoate
CID 99973041
benzyl 2-pyrrolidin-1-ylbenzoate
CID 168514928
dimethyl (E)-2-(3-methoxy-4-piperidin-1-ylanilino)but-2-enedioate
CID 168569840
methyl 2-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]benzoate
CID 113078432

Frequently Asked Questions

What is the IUPAC name of dimethyl (Z)-2-(2-pyrrolidin-1-ylphenyl)but-2-enedioate?
The IUPAC name of dimethyl (Z)-2-(2-pyrrolidin-1-ylphenyl)but-2-enedioate (CID 12955040) is dimethyl (Z)-2-(2-pyrrolidin-1-ylphenyl)but-2-enedioate.
What is the SMILES notation for dimethyl (Z)-2-(2-pyrrolidin-1-ylphenyl)but-2-enedioate?
The canonical SMILES for dimethyl (Z)-2-(2-pyrrolidin-1-ylphenyl)but-2-enedioate is COC(=O)/C=C(\C(=O)OC)c1ccccc1N1CCCC1.
What is the InChIKey of dimethyl (Z)-2-(2-pyrrolidin-1-ylphenyl)but-2-enedioate?
The InChIKey is XAFFTZPBGHIKPS-QBFSEMIESA-N. The full InChI is InChI=1S/C16H19NO4/c1-20-15(18)11-13(16(19)21-2)12-7-3-4-8-14(12)17-9-5-6-10-17/h3-4,7-8,11H,5-6,9-10H2,1-2H3/b13-11-.
What are the key properties of dimethyl (Z)-2-(2-pyrrolidin-1-ylphenyl)but-2-enedioate?
dimethyl (Z)-2-(2-pyrrolidin-1-ylphenyl)but-2-enedioate has a molecular weight of 289.33 g/mol, XLogP of 2.02, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (Z)-2-(2-pyrrolidin-1-ylphenyl)but-2-enedioate is sourced from PubChem (CID 12955040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).