tert-butyl (3R,5R)-5-(4-cyanophenyl)-3-(2-methoxy-2-oxoethyl)-2-oxopyrrolidine-1-carboxylate

C19H22N2O5 — CID 68666088

IUPACtert-butyl (3R,5R)-5-(4-cyanophenyl)-3-(2-methoxy-2-oxoethyl)-2-oxopyrrolidine-1-carboxylate
SMILESCOC(=O)C[C@H]1C[C@H](c2ccc(C#N)cc2)N(C(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C19H22N2O5/c1-19(2,3)26-18(24)21-15(13-7-5-12(11-20)6-8-13)9-14(17(21)23)10-16(22)25-4/h5-8,14-15H,9-10H2,1-4H3/t14-,15-/m1/s1
InChIKeyRZOPVVIKOPUJTR-HUUCEWRRSA-N
MW358.39 g/mol
LogP2.95
Rot. Bonds3

About tert-butyl (3R,5R)-5-(4-cyanophenyl)-3-(2-methoxy-2-oxoethyl)-2-oxopyrrolidine-1-carboxylate

tert-butyl (3R,5R)-5-(4-cyanophenyl)-3-(2-methoxy-2-oxoethyl)-2-oxopyrrolidine-1-carboxylate (PubChem CID 68666088) has the molecular formula C19H22N2O5 and a molecular weight of 358.39 g/mol. Its IUPAC name is tert-butyl (3R,5R)-5-(4-cyanophenyl)-3-(2-methoxy-2-oxoethyl)-2-oxopyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,5R)-5-(4-cyanophenyl)-3-(2-methoxy-2-oxoethyl)-2-oxopyrrolidine-1-carboxylate
PubChem CID68666088
Molecular FormulaC19H22N2O5
Molecular Weight358.39 g/mol
Exact Mass358.15
IUPAC Nametert-butyl (3R,5R)-5-(4-cyanophenyl)-3-(2-methoxy-2-oxoethyl)-2-oxopyrrolidine-1-carboxylate
SMILESCOC(=O)C[C@H]1C[C@H](c2ccc(C#N)cc2)N(C(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C19H22N2O5/c1-19(2,3)26-18(24)21-15(13-7-5-12(11-20)6-8-13)9-14(17(21)23)10-16(22)25-4/h5-8,14-15H,9-10H2,1-4H3/t14-,15-/m1/s1
InChIKeyRZOPVVIKOPUJTR-HUUCEWRRSA-N
XLogP2.95
TPSA96.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl (3R,5R)-5-(4-cyanophenyl)-3-(2-methoxy-2-oxoethyl)-2-oxopyrrolidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 2-[4-(4-cyanophenyl)phenyl]-5-oxopyrrolidine-1-carboxylate
CID 12056204
tert-butyl 2-(4-cyanophenyl)-4-fluoropiperidine-1-carboxylate
CID 151571705
ditert-butyl (2S,4R)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxopyrrolidine-1,2-dicarboxylate
CID 15516009
1-O-tert-butyl 2-O-methyl (2S,3R,4S)-4-(4-cyanophenoxy)-3-(2-methoxy-2-oxoethyl)pyrrolidine-1,2-dicarboxylate
CID 68805312
methyl 2-[(3S,5S)-5-[[4-(4-cyanophenyl)phenoxy]methyl]-1-(2-methoxy-2-oxoethyl)-2-oxopyrrolidin-3-yl]acetate
CID 57167587
tert-butyl 2-[4-(N'-hydroxycarbamimidoyl)phenyl]-4-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate
CID 91332370
(3S,4R)-4-(4-cyanophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 2762166
methyl 2-[(3S,5S)-5-[[[3-(4-cyanophenyl)cyclobutanecarbonyl]amino]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate
CID 22863977
1-O-tert-butyl 2-O-methyl (2S,4R)-4-[(2S)-2-amino-2-cyanoethyl]-5-oxopyrrolidine-1,2-dicarboxylate
CID 170014555
tert-butyl (4S)-2-oxo-4-phenylazetidine-1-carboxylate
CID 42598467
methyl 2-[5-[[4-(4-cyanophenyl)phenyl]sulfanylmethyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate
CID 23360762
methyl 2-(4-cyanophenyl)sulfanylacetate
CID 43409182

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,5R)-5-(4-cyanophenyl)-3-(2-methoxy-2-oxoethyl)-2-oxopyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,5R)-5-(4-cyanophenyl)-3-(2-methoxy-2-oxoethyl)-2-oxopyrrolidine-1-carboxylate (CID 68666088) is tert-butyl (3R,5R)-5-(4-cyanophenyl)-3-(2-methoxy-2-oxoethyl)-2-oxopyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,5R)-5-(4-cyanophenyl)-3-(2-methoxy-2-oxoethyl)-2-oxopyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,5R)-5-(4-cyanophenyl)-3-(2-methoxy-2-oxoethyl)-2-oxopyrrolidine-1-carboxylate is COC(=O)C[C@H]1C[C@H](c2ccc(C#N)cc2)N(C(=O)OC(C)(C)C)C1=O.
What is the InChIKey of tert-butyl (3R,5R)-5-(4-cyanophenyl)-3-(2-methoxy-2-oxoethyl)-2-oxopyrrolidine-1-carboxylate?
The InChIKey is RZOPVVIKOPUJTR-HUUCEWRRSA-N. The full InChI is InChI=1S/C19H22N2O5/c1-19(2,3)26-18(24)21-15(13-7-5-12(11-20)6-8-13)9-14(17(21)23)10-16(22)25-4/h5-8,14-15H,9-10H2,1-4H3/t14-,15-/m1/s1.
What are the key properties of tert-butyl (3R,5R)-5-(4-cyanophenyl)-3-(2-methoxy-2-oxoethyl)-2-oxopyrrolidine-1-carboxylate?
tert-butyl (3R,5R)-5-(4-cyanophenyl)-3-(2-methoxy-2-oxoethyl)-2-oxopyrrolidine-1-carboxylate has a molecular weight of 358.39 g/mol, XLogP of 2.95, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,5R)-5-(4-cyanophenyl)-3-(2-methoxy-2-oxoethyl)-2-oxopyrrolidine-1-carboxylate is sourced from PubChem (CID 68666088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).