1-O-benzyl 2-O-methyl (2R)-2-[(E)-4-methoxy-4-oxobut-2-enyl]pyrrolidine-1,2-dicarboxylate

C19H23NO6 — CID 134969660

IUPAC1-O-benzyl 2-O-methyl (2R)-2-[(E)-4-methoxy-4-oxobut-2-enyl]pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)/C=C/C[C@@]1(C(=O)OC)CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C19H23NO6/c1-24-16(21)10-6-11-19(17(22)25-2)12-7-13-20(19)18(23)26-14-15-8-4-3-5-9-15/h3-6,8-10H,7,11-14H2,1-2H3/b10-6+/t19-/m0/s1
InChIKeyRNIHIHGKWGZILG-IUYMFKLXSA-N
MW361.39 g/mol
LogP2.45
Rot. Bonds6

About 1-O-benzyl 2-O-methyl (2R)-2-[(E)-4-methoxy-4-oxobut-2-enyl]pyrrolidine-1,2-dicarboxylate

1-O-benzyl 2-O-methyl (2R)-2-[(E)-4-methoxy-4-oxobut-2-enyl]pyrrolidine-1,2-dicarboxylate (PubChem CID 134969660) has the molecular formula C19H23NO6 and a molecular weight of 361.39 g/mol. Its IUPAC name is 1-O-benzyl 2-O-methyl (2R)-2-[(E)-4-methoxy-4-oxobut-2-enyl]pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 2-O-methyl (2R)-2-[(E)-4-methoxy-4-oxobut-2-enyl]pyrrolidine-1,2-dicarboxylate
PubChem CID134969660
Molecular FormulaC19H23NO6
Molecular Weight361.39 g/mol
Exact Mass361.15
IUPAC Name1-O-benzyl 2-O-methyl (2R)-2-[(E)-4-methoxy-4-oxobut-2-enyl]pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)/C=C/C[C@@]1(C(=O)OC)CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C19H23NO6/c1-24-16(21)10-6-11-19(17(22)25-2)12-7-13-20(19)18(23)26-14-15-8-4-3-5-9-15/h3-6,8-10H,7,11-14H2,1-2H3/b10-6+/t19-/m0/s1
InChIKeyRNIHIHGKWGZILG-IUYMFKLXSA-N
XLogP2.45
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.39
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-O-benzyl 2-O-methyl 2-prop-2-enylpyrrolidine-1,2-dicarboxylate
CID 10709551
1-O-benzyl 2-O-methyl (2S)-2-methylpyrrolidine-1,2-dicarboxylate
CID 86326307
1-O-benzyl 2-O-methyl 2-methylpiperidine-1,2-dicarboxylate
CID 25194780
benzyl 2-acetyl-2-(sulfanylmethyl)pyrrolidine-1-carboxylate
CID 23316670
benzyl (2S)-2-formyl-2-methylpyrrolidine-1-carboxylate
CID 86625219
dibenzyl 2-hydroxypyrrolidine-1,2-dicarboxylate
CID 22215050
methyl (2S)-2-ethyl-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylate
CID 67272370
benzyl (2S)-2-benzyl-2-[[(2R,3S)-2-hydroxy-4-oxopentan-3-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 158177775
(2R)-2-ethoxy-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 70104590
2-O-benzyl 1-O-methyl 2-hydroxypiperidine-1,2-dicarboxylate
CID 139654801
benzyl 2,2-diphenylpyrrolidine-1-carboxylate
CID 166443554
dibenzyl (2S)-2-carbonochloridoylpyrrolidine-1,2-dicarboxylate
CID 151279854

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 2-O-methyl (2R)-2-[(E)-4-methoxy-4-oxobut-2-enyl]pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-benzyl 2-O-methyl (2R)-2-[(E)-4-methoxy-4-oxobut-2-enyl]pyrrolidine-1,2-dicarboxylate (CID 134969660) is 1-O-benzyl 2-O-methyl (2R)-2-[(E)-4-methoxy-4-oxobut-2-enyl]pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 2-O-methyl (2R)-2-[(E)-4-methoxy-4-oxobut-2-enyl]pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-benzyl 2-O-methyl (2R)-2-[(E)-4-methoxy-4-oxobut-2-enyl]pyrrolidine-1,2-dicarboxylate is COC(=O)/C=C/C[C@@]1(C(=O)OC)CCCN1C(=O)OCc1ccccc1.
What is the InChIKey of 1-O-benzyl 2-O-methyl (2R)-2-[(E)-4-methoxy-4-oxobut-2-enyl]pyrrolidine-1,2-dicarboxylate?
The InChIKey is RNIHIHGKWGZILG-IUYMFKLXSA-N. The full InChI is InChI=1S/C19H23NO6/c1-24-16(21)10-6-11-19(17(22)25-2)12-7-13-20(19)18(23)26-14-15-8-4-3-5-9-15/h3-6,8-10H,7,11-14H2,1-2H3/b10-6+/t19-/m0/s1.
What are the key properties of 1-O-benzyl 2-O-methyl (2R)-2-[(E)-4-methoxy-4-oxobut-2-enyl]pyrrolidine-1,2-dicarboxylate?
1-O-benzyl 2-O-methyl (2R)-2-[(E)-4-methoxy-4-oxobut-2-enyl]pyrrolidine-1,2-dicarboxylate has a molecular weight of 361.39 g/mol, XLogP of 2.45, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 2-O-methyl (2R)-2-[(E)-4-methoxy-4-oxobut-2-enyl]pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 134969660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).