3-methyl-4-[2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-2-oxoethoxy]-4-oxobut-2-enoic acid

C16H23NO7 — CID 67281785

IUPAC3-methyl-4-[2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-2-oxoethoxy]-4-oxobut-2-enoic acid
SMILESCC(=CC(=O)O)C(=O)OCC(=O)N1CCC[C@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C16H23NO7/c1-10(8-13(19)20)14(21)23-9-12(18)17-7-5-6-11(17)15(22)24-16(2,3)4/h8,11H,5-7,9H2,1-4H3,(H,19,20)/t11-/m0/s1
InChIKeyPWQKKKARHMTMJA-NSHDSACASA-N
MW341.36 g/mol
LogP0.89
Rot. Bonds5

About 3-methyl-4-[2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-2-oxoethoxy]-4-oxobut-2-enoic acid

3-methyl-4-[2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-2-oxoethoxy]-4-oxobut-2-enoic acid (PubChem CID 67281785) has the molecular formula C16H23NO7 and a molecular weight of 341.36 g/mol. Its IUPAC name is 3-methyl-4-[2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-2-oxoethoxy]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name3-methyl-4-[2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-2-oxoethoxy]-4-oxobut-2-enoic acid
PubChem CID67281785
Molecular FormulaC16H23NO7
Molecular Weight341.36 g/mol
Exact Mass341.15
IUPAC Name3-methyl-4-[2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-2-oxoethoxy]-4-oxobut-2-enoic acid
SMILESCC(=CC(=O)O)C(=O)OCC(=O)N1CCC[C@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C16H23NO7/c1-10(8-13(19)20)14(21)23-9-12(18)17-7-5-6-11(17)15(22)24-16(2,3)4/h8,11H,5-7,9H2,1-4H3,(H,19,20)/t11-/m0/s1
InChIKeyPWQKKKARHMTMJA-NSHDSACASA-N
XLogP0.89
TPSA110.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.36
LogP ≤ 50.89
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

(E)-3-methyl-4-[2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-2-oxoethoxy]-4-oxobut-2-enoic acid
CID 67280846
tert-butyl (2S)-1-(2-aminoacetyl)pyrrolidine-2-carboxylate;hydrochloride
CID 57383535
tert-butyl 1-(2-aminoacetyl)pyrrolidine-2-carboxylate;hydrochloride
CID 76532364
tert-butyl (2S)-1-(3-methoxypropanoyl)pyrrolidine-2-carboxylate
CID 81003896
(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-1-carboxylic acid
CID 13299703
tert-butyl (2S)-1-(3-methylbut-2-enoyl)pyrrolidine-2-carboxylate
CID 81004131
tert-butyl (2R)-1-[2-[acetyl(methyl)amino]acetyl]pyrrolidine-2-carboxylate
CID 81002030
2-O-tert-butyl 1-O-ethyl (2R)-pyrrolidine-1,2-dicarboxylate
CID 66902636
tert-butyl (2S)-1-[(E)-4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-4-oxobut-2-enoyl]pyrrolidine-2-carboxylate
CID 10835999
tert-butyl (2S)-1-(1-methylcyclohexanecarbonyl)pyrrolidine-2-carboxylate
CID 106828171
tert-butyl (2S)-1-butanoylpiperidine-2-carboxylate
CID 139635911
tert-butyl (2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate
CID 95973096

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-2-oxoethoxy]-4-oxobut-2-enoic acid?
The IUPAC name of 3-methyl-4-[2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-2-oxoethoxy]-4-oxobut-2-enoic acid (CID 67281785) is 3-methyl-4-[2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-2-oxoethoxy]-4-oxobut-2-enoic acid.
What is the SMILES notation for 3-methyl-4-[2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-2-oxoethoxy]-4-oxobut-2-enoic acid?
The canonical SMILES for 3-methyl-4-[2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-2-oxoethoxy]-4-oxobut-2-enoic acid is CC(=CC(=O)O)C(=O)OCC(=O)N1CCC[C@H]1C(=O)OC(C)(C)C.
What is the InChIKey of 3-methyl-4-[2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-2-oxoethoxy]-4-oxobut-2-enoic acid?
The InChIKey is PWQKKKARHMTMJA-NSHDSACASA-N. The full InChI is InChI=1S/C16H23NO7/c1-10(8-13(19)20)14(21)23-9-12(18)17-7-5-6-11(17)15(22)24-16(2,3)4/h8,11H,5-7,9H2,1-4H3,(H,19,20)/t11-/m0/s1.
What are the key properties of 3-methyl-4-[2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-2-oxoethoxy]-4-oxobut-2-enoic acid?
3-methyl-4-[2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-2-oxoethoxy]-4-oxobut-2-enoic acid has a molecular weight of 341.36 g/mol, XLogP of 0.89, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-2-oxoethoxy]-4-oxobut-2-enoic acid is sourced from PubChem (CID 67281785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).