4-[[(3R)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]-prop-2-enylamino]-4-oxobutanoate

C20H23N2O6- — CID 7190681

IUPAC4-[[(3R)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]-prop-2-enylamino]-4-oxobutanoate
SMILESC=CCN(C(=O)CCC(=O)[O-])[C@@H]1CC(=O)N(c2ccc(OCCC)cc2)C1=O
InChIInChI=1S/C20H24N2O6/c1-3-11-21(17(23)9-10-19(25)26)16-13-18(24)22(20(16)27)14-5-7-15(8-6-14)28-12-4-2/h3,5-8,16H,1,4,9-13H2,2H3,(H,25,26)/p-1/t16-/m1/s1
InChIKeyWBZMBZDTVBIDTI-MRXNPFEDSA-M
MW387.41 g/mol
LogP0.65
Rot. Bonds10

About 4-[[(3R)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]-prop-2-enylamino]-4-oxobutanoate

4-[[(3R)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]-prop-2-enylamino]-4-oxobutanoate (PubChem CID 7190681) has the molecular formula C20H23N2O6- and a molecular weight of 387.41 g/mol. Its IUPAC name is 4-[[(3R)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]-prop-2-enylamino]-4-oxobutanoate.

Molecular Properties

Compound Name4-[[(3R)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]-prop-2-enylamino]-4-oxobutanoate
PubChem CID7190681
Molecular FormulaC20H23N2O6-
Molecular Weight387.41 g/mol
Exact Mass387.16
IUPAC Name4-[[(3R)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]-prop-2-enylamino]-4-oxobutanoate
SMILESC=CCN(C(=O)CCC(=O)[O-])[C@@H]1CC(=O)N(c2ccc(OCCC)cc2)C1=O
InChIInChI=1S/C20H24N2O6/c1-3-11-21(17(23)9-10-19(25)26)16-13-18(24)22(20(16)27)14-5-7-15(8-6-14)28-12-4-2/h3,5-8,16H,1,4,9-13H2,2H3,(H,25,26)/p-1/t16-/m1/s1
InChIKeyWBZMBZDTVBIDTI-MRXNPFEDSA-M
XLogP0.65
TPSA107.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.41
LogP ≤ 50.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-2-phenoxy-N-prop-2-enylacetamide
CID 23772955
N-[(3R)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]-N-[(4-sulfamoylphenyl)methyl]propanamide
CID 24867438
(E)-4-[[(3R)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]-(2-phenylethyl)amino]-4-oxobut-2-enoate
CID 7099169
(E)-4-[[(3R)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]-[2-(4-methoxyphenyl)ethyl]amino]-4-oxobut-2-enoate
CID 7986466
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(3S)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]propanamide
CID 92541380
3-(dipentylamino)-1-(4-propoxyphenyl)pyrrolidine-2,5-dione
CID 3736654
N-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-(2-phenylethyl)butanamide
CID 23915169
2-[(3S)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]sulfanylacetic acid
CID 2053267
1-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-3-phenyl-1-prop-2-enylurea
CID 2958421
N-[2-(1-adamantyloxy)ethyl]-N-[(3S)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]acetamide
CID 51399934
N-(1,3-benzodioxol-5-ylmethyl)-N-[2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]acetamide
CID 2867351
methyl 4-[2,5-dioxo-3-[(2-phenylacetyl)-prop-2-enylamino]pyrrolidin-1-yl]benzoate
CID 23943055

Frequently Asked Questions

What is the IUPAC name of 4-[[(3R)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]-prop-2-enylamino]-4-oxobutanoate?
The IUPAC name of 4-[[(3R)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]-prop-2-enylamino]-4-oxobutanoate (CID 7190681) is 4-[[(3R)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]-prop-2-enylamino]-4-oxobutanoate.
What is the SMILES notation for 4-[[(3R)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]-prop-2-enylamino]-4-oxobutanoate?
The canonical SMILES for 4-[[(3R)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]-prop-2-enylamino]-4-oxobutanoate is C=CCN(C(=O)CCC(=O)[O-])[C@@H]1CC(=O)N(c2ccc(OCCC)cc2)C1=O.
What is the InChIKey of 4-[[(3R)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]-prop-2-enylamino]-4-oxobutanoate?
The InChIKey is WBZMBZDTVBIDTI-MRXNPFEDSA-M. The full InChI is InChI=1S/C20H24N2O6/c1-3-11-21(17(23)9-10-19(25)26)16-13-18(24)22(20(16)27)14-5-7-15(8-6-14)28-12-4-2/h3,5-8,16H,1,4,9-13H2,2H3,(H,25,26)/p-1/t16-/m1/s1.
What are the key properties of 4-[[(3R)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]-prop-2-enylamino]-4-oxobutanoate?
4-[[(3R)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]-prop-2-enylamino]-4-oxobutanoate has a molecular weight of 387.41 g/mol, XLogP of 0.65, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3R)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]-prop-2-enylamino]-4-oxobutanoate is sourced from PubChem (CID 7190681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).