methyl (3S,4S,5R)-1-benzyl-3-(2-ethoxy-2-oxoethyl)-4-hydroxy-5-methyl-2-oxopyrrolidine-3-carboxylate

C18H23NO6 — CID 139232620

IUPACmethyl (3S,4S,5R)-1-benzyl-3-(2-ethoxy-2-oxoethyl)-4-hydroxy-5-methyl-2-oxopyrrolidine-3-carboxylate
SMILESCCOC(=O)C[C@@]1(C(=O)OC)C(=O)N(Cc2ccccc2)[C@H](C)[C@H]1O
InChIInChI=1S/C18H23NO6/c1-4-25-14(20)10-18(17(23)24-3)15(21)12(2)19(16(18)22)11-13-8-6-5-7-9-13/h5-9,12,15,21H,4,10-11H2,1-3H3/t12-,15-,18+/m1/s1
InChIKeySRYCAQDKNVXONJ-DWQUBVKVSA-N
MW349.38 g/mol
LogP0.89
Rot. Bonds6

About methyl (3S,4S,5R)-1-benzyl-3-(2-ethoxy-2-oxoethyl)-4-hydroxy-5-methyl-2-oxopyrrolidine-3-carboxylate

methyl (3S,4S,5R)-1-benzyl-3-(2-ethoxy-2-oxoethyl)-4-hydroxy-5-methyl-2-oxopyrrolidine-3-carboxylate (PubChem CID 139232620) has the molecular formula C18H23NO6 and a molecular weight of 349.38 g/mol. Its IUPAC name is methyl (3S,4S,5R)-1-benzyl-3-(2-ethoxy-2-oxoethyl)-4-hydroxy-5-methyl-2-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S,4S,5R)-1-benzyl-3-(2-ethoxy-2-oxoethyl)-4-hydroxy-5-methyl-2-oxopyrrolidine-3-carboxylate
PubChem CID139232620
Molecular FormulaC18H23NO6
Molecular Weight349.38 g/mol
Exact Mass349.15
IUPAC Namemethyl (3S,4S,5R)-1-benzyl-3-(2-ethoxy-2-oxoethyl)-4-hydroxy-5-methyl-2-oxopyrrolidine-3-carboxylate
SMILESCCOC(=O)C[C@@]1(C(=O)OC)C(=O)N(Cc2ccccc2)[C@H](C)[C@H]1O
InChIInChI=1S/C18H23NO6/c1-4-25-14(20)10-18(17(23)24-3)15(21)12(2)19(16(18)22)11-13-8-6-5-7-9-13/h5-9,12,15,21H,4,10-11H2,1-3H3/t12-,15-,18+/m1/s1
InChIKeySRYCAQDKNVXONJ-DWQUBVKVSA-N
XLogP0.89
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.38
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl (3R,4R)-1-benzyl-8-(3,3-dimethylbutanoyl)-3-hydroxy-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
CID 134786359
Diethyl 1-benzyl-4,5-dioxopyrrolidine-2,3-dicarboxylate
CID 244318
ethyl (3R,4S)-1-benzyl-8-(3-ethoxy-3-oxopropanoyl)-3-hydroxy-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
CID 134786234
ethyl (3R,4S)-1-benzyl-8-(2-ethylbutanoyl)-3-hydroxy-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
CID 134786288
8-O-butyl 4-O-ethyl (3R,4R)-1-benzyl-3-hydroxy-2-oxo-1,8-diazaspiro[4.5]decane-4,8-dicarboxylate
CID 134786315
ethyl (3R,4R)-1-benzyl-8-(cyclobutanecarbonyl)-3-hydroxy-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
CID 134786325
ethyl (3R,4R)-1-benzyl-3-hydroxy-8-(2-methylpropanoyl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
CID 134786372
ethyl (3R,4R)-1-benzyl-8-(cyclopropanecarbonyl)-3-hydroxy-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
CID 134786504
ethyl (3R,4S)-1-benzyl-8-(cyclopropanecarbonyl)-3-hydroxy-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
CID 134786587
diethyl (3R,4R)-1-benzyl-3-hydroxy-2-oxo-1,8-diazaspiro[4.5]decane-4,8-dicarboxylate
CID 134786693
ethyl (3R,4S)-1-benzyl-8-hexanoyl-3-hydroxy-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
CID 134786788
8-O-(2,2-dimethylpropyl) 4-O-ethyl (3R,4S)-1-benzyl-3-hydroxy-2-oxo-1,8-diazaspiro[4.5]decane-4,8-dicarboxylate
CID 134786805

Frequently Asked Questions

What is the IUPAC name of methyl (3S,4S,5R)-1-benzyl-3-(2-ethoxy-2-oxoethyl)-4-hydroxy-5-methyl-2-oxopyrrolidine-3-carboxylate?
The IUPAC name of methyl (3S,4S,5R)-1-benzyl-3-(2-ethoxy-2-oxoethyl)-4-hydroxy-5-methyl-2-oxopyrrolidine-3-carboxylate (CID 139232620) is methyl (3S,4S,5R)-1-benzyl-3-(2-ethoxy-2-oxoethyl)-4-hydroxy-5-methyl-2-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for methyl (3S,4S,5R)-1-benzyl-3-(2-ethoxy-2-oxoethyl)-4-hydroxy-5-methyl-2-oxopyrrolidine-3-carboxylate?
The canonical SMILES for methyl (3S,4S,5R)-1-benzyl-3-(2-ethoxy-2-oxoethyl)-4-hydroxy-5-methyl-2-oxopyrrolidine-3-carboxylate is CCOC(=O)C[C@@]1(C(=O)OC)C(=O)N(Cc2ccccc2)[C@H](C)[C@H]1O.
What is the InChIKey of methyl (3S,4S,5R)-1-benzyl-3-(2-ethoxy-2-oxoethyl)-4-hydroxy-5-methyl-2-oxopyrrolidine-3-carboxylate?
The InChIKey is SRYCAQDKNVXONJ-DWQUBVKVSA-N. The full InChI is InChI=1S/C18H23NO6/c1-4-25-14(20)10-18(17(23)24-3)15(21)12(2)19(16(18)22)11-13-8-6-5-7-9-13/h5-9,12,15,21H,4,10-11H2,1-3H3/t12-,15-,18+/m1/s1.
What are the key properties of methyl (3S,4S,5R)-1-benzyl-3-(2-ethoxy-2-oxoethyl)-4-hydroxy-5-methyl-2-oxopyrrolidine-3-carboxylate?
methyl (3S,4S,5R)-1-benzyl-3-(2-ethoxy-2-oxoethyl)-4-hydroxy-5-methyl-2-oxopyrrolidine-3-carboxylate has a molecular weight of 349.38 g/mol, XLogP of 0.89, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4S,5R)-1-benzyl-3-(2-ethoxy-2-oxoethyl)-4-hydroxy-5-methyl-2-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 139232620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).