benzyl (3S,5E)-5-(2-ethoxy-2-oxoethylidene)-1-methyl-2-oxopyrrolidine-3-carboxylate

C17H19NO5 — CID 101011307

IUPACbenzyl (3S,5E)-5-(2-ethoxy-2-oxoethylidene)-1-methyl-2-oxopyrrolidine-3-carboxylate
SMILESCCOC(=O)/C=C1\C[C@H](C(=O)OCc2ccccc2)C(=O)N1C
InChIInChI=1S/C17H19NO5/c1-3-22-15(19)10-13-9-14(16(20)18(13)2)17(21)23-11-12-7-5-4-6-8-12/h4-8,10,14H,3,9,11H2,1-2H3/b13-10+/t14-/m0/s1
InChIKeyZFYUGQBTKUUNIT-UELRPHRMSA-N
MW317.34 g/mol
LogP1.66
Rot. Bonds5

About benzyl (3S,5E)-5-(2-ethoxy-2-oxoethylidene)-1-methyl-2-oxopyrrolidine-3-carboxylate

benzyl (3S,5E)-5-(2-ethoxy-2-oxoethylidene)-1-methyl-2-oxopyrrolidine-3-carboxylate (PubChem CID 101011307) has the molecular formula C17H19NO5 and a molecular weight of 317.34 g/mol. Its IUPAC name is benzyl (3S,5E)-5-(2-ethoxy-2-oxoethylidene)-1-methyl-2-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Namebenzyl (3S,5E)-5-(2-ethoxy-2-oxoethylidene)-1-methyl-2-oxopyrrolidine-3-carboxylate
PubChem CID101011307
Molecular FormulaC17H19NO5
Molecular Weight317.34 g/mol
Exact Mass317.13
IUPAC Namebenzyl (3S,5E)-5-(2-ethoxy-2-oxoethylidene)-1-methyl-2-oxopyrrolidine-3-carboxylate
SMILESCCOC(=O)/C=C1\C[C@H](C(=O)OCc2ccccc2)C(=O)N1C
InChIInChI=1S/C17H19NO5/c1-3-22-15(19)10-13-9-14(16(20)18(13)2)17(21)23-11-12-7-5-4-6-8-12/h4-8,10,14H,3,9,11H2,1-2H3/b13-10+/t14-/m0/s1
InChIKeyZFYUGQBTKUUNIT-UELRPHRMSA-N
XLogP1.66
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

ethyl (2E)-2-[(4S)-1-methyl-5-oxo-4-(phenylmethoxycarbonylamino)pyrrolidin-2-ylidene]acetate
CID 10496783
ethyl 2-[5-(2-ethoxy-2-oxoethylidene)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]acetate
CID 3736187
benzyl (3S)-1-amino-2-oxopyrrolidine-3-carboxylate
CID 71431336
1-O-benzyl 3-O-ethyl 2-oxopyrrolidine-1,3-dicarboxylate
CID 70453490
benzyl 1,6-dimethyl-4-oxopiperidine-3-carboxylate
CID 175064771
2-O-benzyl 1-O-ethyl cyclohexane-1,2-dicarboxylate
CID 138567000
ethyl 5-benzyl-1,5-dimethyl-4-oxopyrrolidine-3-carboxylate
CID 83855347
diethyl (3E)-3-(2-oxo-2-phenylmethoxyethylidene)pyrrolidine-1,2-dicarboxylate
CID 67887926
benzyl (1S)-2-oxocyclobutane-1-carboxylate
CID 66868456
3-O-benzyl 4-O-ethyl (3S,4S)-1-benzylpyrrolidine-3,4-dicarboxylate
CID 155095649
tert-butyl 2-[(3R,5E)-3-benzyl-5-(2-ethoxy-2-oxoethylidene)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]acetate
CID 11756509
benzyl 2-oxooxetane-3-carboxylate
CID 102128365

Frequently Asked Questions

What is the IUPAC name of benzyl (3S,5E)-5-(2-ethoxy-2-oxoethylidene)-1-methyl-2-oxopyrrolidine-3-carboxylate?
The IUPAC name of benzyl (3S,5E)-5-(2-ethoxy-2-oxoethylidene)-1-methyl-2-oxopyrrolidine-3-carboxylate (CID 101011307) is benzyl (3S,5E)-5-(2-ethoxy-2-oxoethylidene)-1-methyl-2-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for benzyl (3S,5E)-5-(2-ethoxy-2-oxoethylidene)-1-methyl-2-oxopyrrolidine-3-carboxylate?
The canonical SMILES for benzyl (3S,5E)-5-(2-ethoxy-2-oxoethylidene)-1-methyl-2-oxopyrrolidine-3-carboxylate is CCOC(=O)/C=C1\C[C@H](C(=O)OCc2ccccc2)C(=O)N1C.
What is the InChIKey of benzyl (3S,5E)-5-(2-ethoxy-2-oxoethylidene)-1-methyl-2-oxopyrrolidine-3-carboxylate?
The InChIKey is ZFYUGQBTKUUNIT-UELRPHRMSA-N. The full InChI is InChI=1S/C17H19NO5/c1-3-22-15(19)10-13-9-14(16(20)18(13)2)17(21)23-11-12-7-5-4-6-8-12/h4-8,10,14H,3,9,11H2,1-2H3/b13-10+/t14-/m0/s1.
What are the key properties of benzyl (3S,5E)-5-(2-ethoxy-2-oxoethylidene)-1-methyl-2-oxopyrrolidine-3-carboxylate?
benzyl (3S,5E)-5-(2-ethoxy-2-oxoethylidene)-1-methyl-2-oxopyrrolidine-3-carboxylate has a molecular weight of 317.34 g/mol, XLogP of 1.66, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S,5E)-5-(2-ethoxy-2-oxoethylidene)-1-methyl-2-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 101011307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).