(2S)-1-[2-(4-methoxy-4-oxobut-2-enoyl)oxyacetyl]pyrrolidine-2-carboxylic acid

C12H15NO7 — CID 66619116

IUPAC(2S)-1-[2-(4-methoxy-4-oxobut-2-enoyl)oxyacetyl]pyrrolidine-2-carboxylic acid
SMILESCOC(=O)C=CC(=O)OCC(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C12H15NO7/c1-19-10(15)4-5-11(16)20-7-9(14)13-6-2-3-8(13)12(17)18/h4-5,8H,2-3,6-7H2,1H3,(H,17,18)/t8-/m0/s1
InChIKeyQGKOGAFKVNQUER-QMMMGPOBSA-N
MW285.25 g/mol
LogP-0.67
Rot. Bonds5

About (2S)-1-[2-(4-methoxy-4-oxobut-2-enoyl)oxyacetyl]pyrrolidine-2-carboxylic acid

(2S)-1-[2-(4-methoxy-4-oxobut-2-enoyl)oxyacetyl]pyrrolidine-2-carboxylic acid (PubChem CID 66619116) has the molecular formula C12H15NO7 and a molecular weight of 285.25 g/mol. Its IUPAC name is (2S)-1-[2-(4-methoxy-4-oxobut-2-enoyl)oxyacetyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[2-(4-methoxy-4-oxobut-2-enoyl)oxyacetyl]pyrrolidine-2-carboxylic acid
PubChem CID66619116
Molecular FormulaC12H15NO7
Molecular Weight285.25 g/mol
Exact Mass285.08
IUPAC Name(2S)-1-[2-(4-methoxy-4-oxobut-2-enoyl)oxyacetyl]pyrrolidine-2-carboxylic acid
SMILESCOC(=O)C=CC(=O)OCC(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C12H15NO7/c1-19-10(15)4-5-11(16)20-7-9(14)13-6-2-3-8(13)12(17)18/h4-5,8H,2-3,6-7H2,1H3,(H,17,18)/t8-/m0/s1
InChIKeyQGKOGAFKVNQUER-QMMMGPOBSA-N
XLogP-0.67
TPSA110.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.25
LogP ≤ 5-0.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(2-methoxyacetyl)pyrrolidine-2-carboxylic acid
CID 16773864
(2R)-1-(2-methoxyacetyl)piperidine-2-carboxylic acid
CID 30046872
1-[2-(2-methoxyethoxy)acetyl]pyrrolidine-2-carboxylic acid
CID 43355713
1-(3-methoxypropanoyl)pyrrolidine-2-carboxylic acid
CID 60759443
1-[3-(2-methoxyethoxy)propanoyl]pyrrolidine-2-carboxylic acid
CID 119356993
(2S)-1-[2-(2-methoxyethylamino)acetyl]pyrrolidine-2-carboxylic acid
CID 79281055
(2S)-1-(2-aminoacetyl)pyrrolidine-2-carboxylic acid;hydrochloride
CID 68940110
(2S)-1-[5-[(2S)-2-carboxypyrrolidin-1-yl]-3,3-dimethyl-5-oxopentanoyl]pyrrolidine-2-carboxylic acid
CID 10861156
1-(3-oxopentanoyl)pyrrolidine-2-carboxylic acid
CID 59676020
(2R)-1-(2-aminoacetyl)piperidine-2-carboxylic acid
CID 79034620
(2R)-1-[2-(2-methoxyethylsulfanyl)acetyl]pyrrolidine-2-carboxylic acid
CID 78921993
1-[3-(propan-2-ylamino)propanoyl]pyrrolidine-2-carboxylic acid
CID 61157681

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-(4-methoxy-4-oxobut-2-enoyl)oxyacetyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[2-(4-methoxy-4-oxobut-2-enoyl)oxyacetyl]pyrrolidine-2-carboxylic acid (CID 66619116) is (2S)-1-[2-(4-methoxy-4-oxobut-2-enoyl)oxyacetyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[2-(4-methoxy-4-oxobut-2-enoyl)oxyacetyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[2-(4-methoxy-4-oxobut-2-enoyl)oxyacetyl]pyrrolidine-2-carboxylic acid is COC(=O)C=CC(=O)OCC(=O)N1CCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[2-(4-methoxy-4-oxobut-2-enoyl)oxyacetyl]pyrrolidine-2-carboxylic acid?
The InChIKey is QGKOGAFKVNQUER-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H15NO7/c1-19-10(15)4-5-11(16)20-7-9(14)13-6-2-3-8(13)12(17)18/h4-5,8H,2-3,6-7H2,1H3,(H,17,18)/t8-/m0/s1.
What are the key properties of (2S)-1-[2-(4-methoxy-4-oxobut-2-enoyl)oxyacetyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[2-(4-methoxy-4-oxobut-2-enoyl)oxyacetyl]pyrrolidine-2-carboxylic acid has a molecular weight of 285.25 g/mol, XLogP of -0.67, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-(4-methoxy-4-oxobut-2-enoyl)oxyacetyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 66619116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).