2-(3-amino-2-oxo-4-prop-2-enylazetidin-1-yl)-3-methylbut-2-enoic acid

C11H16N2O3 — CID 57254553

IUPAC2-(3-amino-2-oxo-4-prop-2-enylazetidin-1-yl)-3-methylbut-2-enoic acid
SMILESC=CCC1C(N)C(=O)N1C(C(=O)O)=C(C)C
InChIInChI=1S/C11H16N2O3/c1-4-5-7-8(12)10(14)13(7)9(6(2)3)11(15)16/h4,7-8H,1,5,12H2,2-3H3,(H,15,16)
InChIKeyWDGKEBFLWLXLLL-UHFFFAOYSA-N
MW224.26 g/mol
LogP0.48
Rot. Bonds4

About 2-(3-amino-2-oxo-4-prop-2-enylazetidin-1-yl)-3-methylbut-2-enoic acid

2-(3-amino-2-oxo-4-prop-2-enylazetidin-1-yl)-3-methylbut-2-enoic acid (PubChem CID 57254553) has the molecular formula C11H16N2O3 and a molecular weight of 224.26 g/mol. Its IUPAC name is 2-(3-amino-2-oxo-4-prop-2-enylazetidin-1-yl)-3-methylbut-2-enoic acid.

Molecular Properties

Compound Name2-(3-amino-2-oxo-4-prop-2-enylazetidin-1-yl)-3-methylbut-2-enoic acid
PubChem CID57254553
Molecular FormulaC11H16N2O3
Molecular Weight224.26 g/mol
Exact Mass224.12
IUPAC Name2-(3-amino-2-oxo-4-prop-2-enylazetidin-1-yl)-3-methylbut-2-enoic acid
SMILESC=CCC1C(N)C(=O)N1C(C(=O)O)=C(C)C
InChIInChI=1S/C11H16N2O3/c1-4-5-7-8(12)10(14)13(7)9(6(2)3)11(15)16/h4,7-8H,1,5,12H2,2-3H3,(H,15,16)
InChIKeyWDGKEBFLWLXLLL-UHFFFAOYSA-N
XLogP0.48
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(3S,4R)-3-(2-hydroxypropan-2-yl)-2-oxo-4-prop-2-enylazetidin-1-yl]-3-methylpent-2-enoic acid
CID 70431367
methyl 3-methyl-2-[(3R,4R)-2-oxo-3-[(2-oxo-2-phenylmethoxyethyl)amino]-4-prop-2-enylazetidin-1-yl]but-2-enoate
CID 67947345
methyl 3-methyl-2-[(3S,4R)-2-oxo-3-(2-phenylmethoxycarbonyloxypropan-2-yl)-4-prop-2-enylazetidin-1-yl]but-2-enoate
CID 56635374
[(2S,3S,4R)-4-acetyloxy-1-methyl-5-oxo-2-prop-2-enylpyrrolidin-3-yl] acetate
CID 10879681
(Z)-3-(acetyloxymethyl)-2-[(2R,3S)-3-amino-2-methyl-4-oxoazetidin-1-yl]-4-sulfanylbut-2-enoic acid
CID 145272045
[(2R,3S)-5-oxo-1,2-bis(prop-2-enyl)pyrrolidin-3-yl] acetate
CID 101115559
1-methyl-3,4-bis(prop-2-enyl)pyrrolidine-2,5-dione
CID 155096687
benzyl 2-[(4S)-3-bromo-2-hydroxy-4-prop-2-enylazetidin-1-yl]-3-methylbut-2-enoate
CID 70532002
[(2R,3R,4S)-4-acetyloxy-1-benzyl-5-oxo-2-prop-2-enylpyrrolidin-3-yl] acetate
CID 102012893
1-(2-methylprop-2-enyl)-5-prop-2-enylpyrrolidin-2-one
CID 121221572
(3S,6R)-1,4-diacetyl-3-propan-2-yl-6-prop-2-enylpiperazine-2,5-dione
CID 11747944
2-[(2R,3S)-2-chloro-4-oxo-3-(2,2,2-trichloroethoxycarbonylamino)azetidin-1-yl]-3-methylbut-2-enoic acid
CID 57081642

Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-2-oxo-4-prop-2-enylazetidin-1-yl)-3-methylbut-2-enoic acid?
The IUPAC name of 2-(3-amino-2-oxo-4-prop-2-enylazetidin-1-yl)-3-methylbut-2-enoic acid (CID 57254553) is 2-(3-amino-2-oxo-4-prop-2-enylazetidin-1-yl)-3-methylbut-2-enoic acid.
What is the SMILES notation for 2-(3-amino-2-oxo-4-prop-2-enylazetidin-1-yl)-3-methylbut-2-enoic acid?
The canonical SMILES for 2-(3-amino-2-oxo-4-prop-2-enylazetidin-1-yl)-3-methylbut-2-enoic acid is C=CCC1C(N)C(=O)N1C(C(=O)O)=C(C)C.
What is the InChIKey of 2-(3-amino-2-oxo-4-prop-2-enylazetidin-1-yl)-3-methylbut-2-enoic acid?
The InChIKey is WDGKEBFLWLXLLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3/c1-4-5-7-8(12)10(14)13(7)9(6(2)3)11(15)16/h4,7-8H,1,5,12H2,2-3H3,(H,15,16).
What are the key properties of 2-(3-amino-2-oxo-4-prop-2-enylazetidin-1-yl)-3-methylbut-2-enoic acid?
2-(3-amino-2-oxo-4-prop-2-enylazetidin-1-yl)-3-methylbut-2-enoic acid has a molecular weight of 224.26 g/mol, XLogP of 0.48, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-2-oxo-4-prop-2-enylazetidin-1-yl)-3-methylbut-2-enoic acid is sourced from PubChem (CID 57254553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).