2-methylbutan-2-yl (3S)-4-ethyl-3,4-dimethyl-5-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxylate

C22H33NO3 — CID 143332416

IUPAC2-methylbutan-2-yl (3S)-4-ethyl-3,4-dimethyl-5-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxylate
SMILESCCC(C)(C)OC(=O)[C@]1(C)CN(C(C)c2ccccc2)C(=O)C1(C)CC
InChIInChI=1S/C22H33NO3/c1-8-20(4,5)26-19(25)22(7)15-23(18(24)21(22,6)9-2)16(3)17-13-11-10-12-14-17/h10-14,16H,8-9,15H2,1-7H3/t16?,21?,22-/m0/s1
InChIKeyWKSNPQIIGHHUNK-PZPSAWLHSA-N
MW359.51 g/mol
LogP4.74
Rot. Bonds6

About 2-methylbutan-2-yl (3S)-4-ethyl-3,4-dimethyl-5-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxylate

2-methylbutan-2-yl (3S)-4-ethyl-3,4-dimethyl-5-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxylate (PubChem CID 143332416) has the molecular formula C22H33NO3 and a molecular weight of 359.51 g/mol. Its IUPAC name is 2-methylbutan-2-yl (3S)-4-ethyl-3,4-dimethyl-5-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Name2-methylbutan-2-yl (3S)-4-ethyl-3,4-dimethyl-5-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxylate
PubChem CID143332416
Molecular FormulaC22H33NO3
Molecular Weight359.51 g/mol
Exact Mass359.25
IUPAC Name2-methylbutan-2-yl (3S)-4-ethyl-3,4-dimethyl-5-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxylate
SMILESCCC(C)(C)OC(=O)[C@]1(C)CN(C(C)c2ccccc2)C(=O)C1(C)CC
InChIInChI=1S/C22H33NO3/c1-8-20(4,5)26-19(25)22(7)15-23(18(24)21(22,6)9-2)16(3)17-13-11-10-12-14-17/h10-14,16H,8-9,15H2,1-7H3/t16?,21?,22-/m0/s1
InChIKeyWKSNPQIIGHHUNK-PZPSAWLHSA-N
XLogP4.74
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.51
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-methylbutan-2-yl (3S)-4-ethyl-3,4-dimethyl-5-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxylate with MolForge

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Related Compounds

tert-butyl (1S,5S)-5-methyl-4-oxo-3-(1-phenylethyl)-3-azabicyclo[3.2.0]heptane-1-carboxylate
CID 143715078
tert-butyl (3R)-3-ethyl-4,5-dioxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate
CID 163690850
(7S)-7-amino-7-methyl-5-[(1R)-1-phenylethyl]-5-azaspiro[2.4]heptan-4-one;tert-butyl 2-[(7S)-7-methyl-4-oxo-5-[(1R)-1-phenylethyl]-5-azaspiro[2.4]heptan-7-yl]acetate
CID 159818573
tert-butyl (3aS,6aS)-3-oxo-2-[(1R)-1-phenylethyl]-3a,4-dihydro-1H-cyclopenta[c]pyrrole-6a-carboxylate
CID 67490826
tert-butyl (3S)-3-(3-hydroxypropyl)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate
CID 67491012
tert-butyl N-[2-oxo-3-(1-phenylethyl)-3-azabicyclo[3.1.0]hexan-1-yl]carbamate
CID 144619198
tert-butyl (5R)-6-oxo-7-[(1R)-1-phenylethyl]-1,7-diazaspiro[4.4]nonane-1-carboxylate
CID 73013452
ethyl 1-[5-oxo-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]cyclobutane-1-carboxylate
CID 54531199
tert-butyl (3S)-3-(2-bromoethyl)-4-methyl-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate;tert-butyl (1S,5S)-5-methyl-4-oxo-3-[(1R)-1-phenylethyl]-3-azabicyclo[3.2.0]heptane-1-carboxylate
CID 161113047
ditert-butyl 3-hydroxy-3-methyl-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-2,2-dicarboxylate
CID 101489171
tert-butyl N-[4-oxo-5-(1-phenylethyl)-5-azaspiro[2.4]heptan-7-yl]carbamate
CID 70917701
tert-butyl (3R)-4-hydroxy-3-methyl-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate;tert-butyl (3R)-4-hydroxy-3-methyl-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate
CID 160615432

Frequently Asked Questions

What is the IUPAC name of 2-methylbutan-2-yl (3S)-4-ethyl-3,4-dimethyl-5-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxylate?
The IUPAC name of 2-methylbutan-2-yl (3S)-4-ethyl-3,4-dimethyl-5-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxylate (CID 143332416) is 2-methylbutan-2-yl (3S)-4-ethyl-3,4-dimethyl-5-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxylate.
What is the SMILES notation for 2-methylbutan-2-yl (3S)-4-ethyl-3,4-dimethyl-5-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxylate?
The canonical SMILES for 2-methylbutan-2-yl (3S)-4-ethyl-3,4-dimethyl-5-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxylate is CCC(C)(C)OC(=O)[C@]1(C)CN(C(C)c2ccccc2)C(=O)C1(C)CC.
What is the InChIKey of 2-methylbutan-2-yl (3S)-4-ethyl-3,4-dimethyl-5-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxylate?
The InChIKey is WKSNPQIIGHHUNK-PZPSAWLHSA-N. The full InChI is InChI=1S/C22H33NO3/c1-8-20(4,5)26-19(25)22(7)15-23(18(24)21(22,6)9-2)16(3)17-13-11-10-12-14-17/h10-14,16H,8-9,15H2,1-7H3/t16?,21?,22-/m0/s1.
What are the key properties of 2-methylbutan-2-yl (3S)-4-ethyl-3,4-dimethyl-5-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxylate?
2-methylbutan-2-yl (3S)-4-ethyl-3,4-dimethyl-5-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxylate has a molecular weight of 359.51 g/mol, XLogP of 4.74, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbutan-2-yl (3S)-4-ethyl-3,4-dimethyl-5-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 143332416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).