(1-acetylpyrrolidin-3-yl) 2-methylprop-2-enoate;1-(3-hydroxypyrrolidin-1-yl)ethanone;2-methylprop-2-enoyl 2-methylprop-2-enoate

C24H36N2O8 — CID 161320401

IUPAC(1-acetylpyrrolidin-3-yl) 2-methylprop-2-enoate;1-(3-hydroxypyrrolidin-1-yl)ethanone;2-methylprop-2-enoyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(=O)C(=C)C.C=C(C)C(=O)OC1CCN(C(C)=O)C1.CC(=O)N1CCC(O)C1
InChIInChI=1S/C10H15NO3.C8H10O3.C6H11NO2/c1-7(2)10(13)14-9-4-5-11(6-9)8(3)12;1-5(2)7(9)11-8(10)6(3)4;1-5(8)7-3-2-6(9)4-7/h9H,1,4-6H2,2-3H3;1,3H2,2,4H3;6,9H,2-4H2,1H3
InChIKeyVKBJBXXOZJFTDF-UHFFFAOYSA-N
MW480.56 g/mol
LogP1.53
Rot. Bonds4

About (1-acetylpyrrolidin-3-yl) 2-methylprop-2-enoate;1-(3-hydroxypyrrolidin-1-yl)ethanone;2-methylprop-2-enoyl 2-methylprop-2-enoate

(1-acetylpyrrolidin-3-yl) 2-methylprop-2-enoate;1-(3-hydroxypyrrolidin-1-yl)ethanone;2-methylprop-2-enoyl 2-methylprop-2-enoate (PubChem CID 161320401) has the molecular formula C24H36N2O8 and a molecular weight of 480.56 g/mol. Its IUPAC name is (1-acetylpyrrolidin-3-yl) 2-methylprop-2-enoate;1-(3-hydroxypyrrolidin-1-yl)ethanone;2-methylprop-2-enoyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name(1-acetylpyrrolidin-3-yl) 2-methylprop-2-enoate;1-(3-hydroxypyrrolidin-1-yl)ethanone;2-methylprop-2-enoyl 2-methylprop-2-enoate
PubChem CID161320401
Molecular FormulaC24H36N2O8
Molecular Weight480.56 g/mol
Exact Mass480.25
IUPAC Name(1-acetylpyrrolidin-3-yl) 2-methylprop-2-enoate;1-(3-hydroxypyrrolidin-1-yl)ethanone;2-methylprop-2-enoyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(=O)C(=C)C.C=C(C)C(=O)OC1CCN(C(C)=O)C1.CC(=O)N1CCC(O)C1
InChIInChI=1S/C10H15NO3.C8H10O3.C6H11NO2/c1-7(2)10(13)14-9-4-5-11(6-9)8(3)12;1-5(2)7(9)11-8(10)6(3)4;1-5(8)7-3-2-6(9)4-7/h9H,1,4-6H2,2-3H3;1,3H2,2,4H3;6,9H,2-4H2,1H3
InChIKeyVKBJBXXOZJFTDF-UHFFFAOYSA-N
XLogP1.53
TPSA130.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.56
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone
CID 55267746
[(3R)-1-acetylpyrrolidin-3-yl] carbamate
CID 89323069
1-(3-hydroxypyrrolidin-1-yl)-2-methylprop-2-en-1-one
CID 91486972
1-(3-methoxypyrrolidin-1-yl)ethanone
CID 19039602
2-[(3S)-1-acetylpyrrolidin-3-yl]oxyacetic acid
CID 66563754
1-(3-methylsulfanyloxypyrrolidin-1-yl)ethanone
CID 130400151
1-[(3R)-3-ethoxypyrrolidin-1-yl]ethanone
CID 57091302
1-(3-hydroxypiperidin-1-yl)ethanone;methanethiol
CID 143678194
1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-methylbut-3-en-1-one
CID 130920541
cyclohexyl 2-methylprop-2-enoate;2-methylprop-1-ene
CID 174922373
1,1-diethylazetidin-1-ium-3-ol;(1,1-diethylazetidin-1-ium-3-yl) 2-methylprop-2-enoate;2-methylprop-2-enoyl 2-methylprop-2-enoate;dichloride
CID 160901627
tert-butyl 4-hydroxypiperidine-1-carboxylate;2-methylprop-2-enoic acid
CID 122652546

Frequently Asked Questions

What is the IUPAC name of (1-acetylpyrrolidin-3-yl) 2-methylprop-2-enoate;1-(3-hydroxypyrrolidin-1-yl)ethanone;2-methylprop-2-enoyl 2-methylprop-2-enoate?
The IUPAC name of (1-acetylpyrrolidin-3-yl) 2-methylprop-2-enoate;1-(3-hydroxypyrrolidin-1-yl)ethanone;2-methylprop-2-enoyl 2-methylprop-2-enoate (CID 161320401) is (1-acetylpyrrolidin-3-yl) 2-methylprop-2-enoate;1-(3-hydroxypyrrolidin-1-yl)ethanone;2-methylprop-2-enoyl 2-methylprop-2-enoate.
What is the SMILES notation for (1-acetylpyrrolidin-3-yl) 2-methylprop-2-enoate;1-(3-hydroxypyrrolidin-1-yl)ethanone;2-methylprop-2-enoyl 2-methylprop-2-enoate?
The canonical SMILES for (1-acetylpyrrolidin-3-yl) 2-methylprop-2-enoate;1-(3-hydroxypyrrolidin-1-yl)ethanone;2-methylprop-2-enoyl 2-methylprop-2-enoate is C=C(C)C(=O)OC(=O)C(=C)C.C=C(C)C(=O)OC1CCN(C(C)=O)C1.CC(=O)N1CCC(O)C1.
What is the InChIKey of (1-acetylpyrrolidin-3-yl) 2-methylprop-2-enoate;1-(3-hydroxypyrrolidin-1-yl)ethanone;2-methylprop-2-enoyl 2-methylprop-2-enoate?
The InChIKey is VKBJBXXOZJFTDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO3.C8H10O3.C6H11NO2/c1-7(2)10(13)14-9-4-5-11(6-9)8(3)12;1-5(2)7(9)11-8(10)6(3)4;1-5(8)7-3-2-6(9)4-7/h9H,1,4-6H2,2-3H3;1,3H2,2,4H3;6,9H,2-4H2,1H3.
What are the key properties of (1-acetylpyrrolidin-3-yl) 2-methylprop-2-enoate;1-(3-hydroxypyrrolidin-1-yl)ethanone;2-methylprop-2-enoyl 2-methylprop-2-enoate?
(1-acetylpyrrolidin-3-yl) 2-methylprop-2-enoate;1-(3-hydroxypyrrolidin-1-yl)ethanone;2-methylprop-2-enoyl 2-methylprop-2-enoate has a molecular weight of 480.56 g/mol, XLogP of 1.53, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1-acetylpyrrolidin-3-yl) 2-methylprop-2-enoate;1-(3-hydroxypyrrolidin-1-yl)ethanone;2-methylprop-2-enoyl 2-methylprop-2-enoate is sourced from PubChem (CID 161320401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).