[(1S)-1-cyanoethyl] (3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate

C16H18N2O4 — CID 29389263

IUPAC[(1S)-1-cyanoethyl] (3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCCOc1ccc(N2C[C@H](C(=O)O[C@@H](C)C#N)CC2=O)cc1
InChIInChI=1S/C16H18N2O4/c1-3-21-14-6-4-13(5-7-14)18-10-12(8-15(18)19)16(20)22-11(2)9-17/h4-7,11-12H,3,8,10H2,1-2H3/t11-,12+/m0/s1
InChIKeyPHLUTWJSTUEOCN-NWDGAFQWSA-N
MW302.33 g/mol
LogP1.89
Rot. Bonds5

About [(1S)-1-cyanoethyl] (3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate

[(1S)-1-cyanoethyl] (3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 29389263) has the molecular formula C16H18N2O4 and a molecular weight of 302.33 g/mol. Its IUPAC name is [(1S)-1-cyanoethyl] (3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[(1S)-1-cyanoethyl] (3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID29389263
Molecular FormulaC16H18N2O4
Molecular Weight302.33 g/mol
Exact Mass302.13
IUPAC Name[(1S)-1-cyanoethyl] (3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCCOc1ccc(N2C[C@H](C(=O)O[C@@H](C)C#N)CC2=O)cc1
InChIInChI=1S/C16H18N2O4/c1-3-21-14-6-4-13(5-7-14)18-10-12(8-15(18)19)16(20)22-11(2)9-17/h4-7,11-12H,3,8,10H2,1-2H3/t11-,12+/m0/s1
InChIKeyPHLUTWJSTUEOCN-NWDGAFQWSA-N
XLogP1.89
TPSA79.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3,5-dimethylphenyl) (3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7451631
[(1R)-1-cyanoethyl] (3S)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7892028
(5-methyl-2-propan-2-ylphenyl) (3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9057343
(5-methyl-2-propan-2-ylphenyl) (3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9057344
[1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 42981695
(2-chlorophenyl) (3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 26096521
1-(4-ethoxyphenyl)-4-(piperidine-1-carbonyl)pyrrolidin-2-one
CID 6494501
[2-(3-methoxyphenyl)-2-oxoethyl] (3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7220297
ethyl (3S)-1-[4-[(4R)-4-ethoxycarbonyl-2-oxopyrrolidin-1-yl]phenyl]-5-oxopyrrolidine-3-carboxylate
CID 94076249
(2-acetylphenyl) (3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9057365
(1,3-dioxoisoindol-2-yl)methyl (3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 29389160
methyl 5-oxo-1-(4-propoxyphenyl)pyrrolidine-3-carboxylate
CID 10446211

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-cyanoethyl] (3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of [(1S)-1-cyanoethyl] (3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate (CID 29389263) is [(1S)-1-cyanoethyl] (3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [(1S)-1-cyanoethyl] (3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [(1S)-1-cyanoethyl] (3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate is CCOc1ccc(N2C[C@H](C(=O)O[C@@H](C)C#N)CC2=O)cc1.
What is the InChIKey of [(1S)-1-cyanoethyl] (3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is PHLUTWJSTUEOCN-NWDGAFQWSA-N. The full InChI is InChI=1S/C16H18N2O4/c1-3-21-14-6-4-13(5-7-14)18-10-12(8-15(18)19)16(20)22-11(2)9-17/h4-7,11-12H,3,8,10H2,1-2H3/t11-,12+/m0/s1.
What are the key properties of [(1S)-1-cyanoethyl] (3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
[(1S)-1-cyanoethyl] (3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 302.33 g/mol, XLogP of 1.89, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-cyanoethyl] (3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 29389263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).