[(2R,3S)-1-(2-cyanoethyl)-2-[2-(methoxymethyl)naphthalen-1-yl]-5-oxopyrrolidin-3-yl] acetate

C21H22N2O4 — CID 101008250

IUPAC[(2R,3S)-1-(2-cyanoethyl)-2-[2-(methoxymethyl)naphthalen-1-yl]-5-oxopyrrolidin-3-yl] acetate
SMILESCOCc1ccc2ccccc2c1[C@@H]1[C@@H](OC(C)=O)CC(=O)N1CCC#N
InChIInChI=1S/C21H22N2O4/c1-14(24)27-18-12-19(25)23(11-5-10-22)21(18)20-16(13-26-2)9-8-15-6-3-4-7-17(15)20/h3-4,6-9,18,21H,5,11-13H2,1-2H3/t18-,21-/m0/s1
InChIKeyOVIRLRQUFTYUJU-RXVVDRJESA-N
MW366.42 g/mol
LogP3.10
Rot. Bonds6

About [(2R,3S)-1-(2-cyanoethyl)-2-[2-(methoxymethyl)naphthalen-1-yl]-5-oxopyrrolidin-3-yl] acetate

[(2R,3S)-1-(2-cyanoethyl)-2-[2-(methoxymethyl)naphthalen-1-yl]-5-oxopyrrolidin-3-yl] acetate (PubChem CID 101008250) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is [(2R,3S)-1-(2-cyanoethyl)-2-[2-(methoxymethyl)naphthalen-1-yl]-5-oxopyrrolidin-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3S)-1-(2-cyanoethyl)-2-[2-(methoxymethyl)naphthalen-1-yl]-5-oxopyrrolidin-3-yl] acetate
PubChem CID101008250
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Name[(2R,3S)-1-(2-cyanoethyl)-2-[2-(methoxymethyl)naphthalen-1-yl]-5-oxopyrrolidin-3-yl] acetate
SMILESCOCc1ccc2ccccc2c1[C@@H]1[C@@H](OC(C)=O)CC(=O)N1CCC#N
InChIInChI=1S/C21H22N2O4/c1-14(24)27-18-12-19(25)23(11-5-10-22)21(18)20-16(13-26-2)9-8-15-6-3-4-7-17(15)20/h3-4,6-9,18,21H,5,11-13H2,1-2H3/t18-,21-/m0/s1
InChIKeyOVIRLRQUFTYUJU-RXVVDRJESA-N
XLogP3.10
TPSA79.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(2R,3S)-1-(2-cyanoethyl)-2-[2-(methoxymethyl)naphthalen-1-yl]-5-oxopyrrolidin-3-yl] acetate with MolForge

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Related Compounds

3-[2-(methoxymethyl)naphthalen-1-yl]pyrrolidine-2-carboxylic acid
CID 112547173
(2R,3R)-3-[2-(methoxymethyl)naphthalen-1-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 129412044
methyl 6-(2-acetyloxynaphthalen-1-yl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 21237074
[(2S,3S)-2-acetyloxy-1-benzyl-5-oxopyrrolidin-3-yl] acetate
CID 10637302
(17-oxo-15,16-dihydrocyclopenta[a]phenanthren-15-yl) acetate
CID 6452290
[(1S,2S)-2-acetyloxy-1,2-dihydrobenzo[e][1]benzofuran-1-yl] acetate
CID 10085367
[(2R,3S)-5-oxo-1-(2-phenylsulfanylethyl)-2-(2-trimethylsilylethynyl)pyrrolidin-3-yl] acetate
CID 101345374
2-(2-cyanophenyl)-1-(2-methoxyethyl)-5-oxopyrrolidine-3-carboxylic acid
CID 107936802
[(1R,2S,4S)-1-acetyloxy-4-bromo-1,2,3,4-tetrahydrochrysen-2-yl] acetate
CID 10550398
[1-(1,3-dioxoisoindol-2-yl)-2,3-dihydro-1H-inden-2-yl] acetate
CID 139247553
2-(2-methoxynaphthalen-1-yl)-5-oxo-1-phenylpyrrolidine-3-carboxylic acid
CID 13361994
methyl 6-(2-acetyloxynaphthalen-1-yl)-3-benzyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 3428177

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-1-(2-cyanoethyl)-2-[2-(methoxymethyl)naphthalen-1-yl]-5-oxopyrrolidin-3-yl] acetate?
The IUPAC name of [(2R,3S)-1-(2-cyanoethyl)-2-[2-(methoxymethyl)naphthalen-1-yl]-5-oxopyrrolidin-3-yl] acetate (CID 101008250) is [(2R,3S)-1-(2-cyanoethyl)-2-[2-(methoxymethyl)naphthalen-1-yl]-5-oxopyrrolidin-3-yl] acetate.
What is the SMILES notation for [(2R,3S)-1-(2-cyanoethyl)-2-[2-(methoxymethyl)naphthalen-1-yl]-5-oxopyrrolidin-3-yl] acetate?
The canonical SMILES for [(2R,3S)-1-(2-cyanoethyl)-2-[2-(methoxymethyl)naphthalen-1-yl]-5-oxopyrrolidin-3-yl] acetate is COCc1ccc2ccccc2c1[C@@H]1[C@@H](OC(C)=O)CC(=O)N1CCC#N.
What is the InChIKey of [(2R,3S)-1-(2-cyanoethyl)-2-[2-(methoxymethyl)naphthalen-1-yl]-5-oxopyrrolidin-3-yl] acetate?
The InChIKey is OVIRLRQUFTYUJU-RXVVDRJESA-N. The full InChI is InChI=1S/C21H22N2O4/c1-14(24)27-18-12-19(25)23(11-5-10-22)21(18)20-16(13-26-2)9-8-15-6-3-4-7-17(15)20/h3-4,6-9,18,21H,5,11-13H2,1-2H3/t18-,21-/m0/s1.
What are the key properties of [(2R,3S)-1-(2-cyanoethyl)-2-[2-(methoxymethyl)naphthalen-1-yl]-5-oxopyrrolidin-3-yl] acetate?
[(2R,3S)-1-(2-cyanoethyl)-2-[2-(methoxymethyl)naphthalen-1-yl]-5-oxopyrrolidin-3-yl] acetate has a molecular weight of 366.42 g/mol, XLogP of 3.10, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-1-(2-cyanoethyl)-2-[2-(methoxymethyl)naphthalen-1-yl]-5-oxopyrrolidin-3-yl] acetate is sourced from PubChem (CID 101008250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).