3-[(4S)-3,3-dimethyl-4-phenylpyrrolidine-1-carbonyl]-1-ethyl-6-methylpyridin-2-one

C21H26N2O2 — CID 126451422

IUPAC3-[(4S)-3,3-dimethyl-4-phenylpyrrolidine-1-carbonyl]-1-ethyl-6-methylpyridin-2-one
SMILESCCn1c(C)ccc(C(=O)N2C[C@@H](c3ccccc3)C(C)(C)C2)c1=O
InChIInChI=1S/C21H26N2O2/c1-5-23-15(2)11-12-17(20(23)25)19(24)22-13-18(21(3,4)14-22)16-9-7-6-8-10-16/h6-12,18H,5,13-14H2,1-4H3/t18-/m0/s1
InChIKeyQSTZTOAVQZKWMK-SFHVURJKSA-N
MW338.45 g/mol
LogP3.44
Rot. Bonds3

About 3-[(4S)-3,3-dimethyl-4-phenylpyrrolidine-1-carbonyl]-1-ethyl-6-methylpyridin-2-one

3-[(4S)-3,3-dimethyl-4-phenylpyrrolidine-1-carbonyl]-1-ethyl-6-methylpyridin-2-one (PubChem CID 126451422) has the molecular formula C21H26N2O2 and a molecular weight of 338.45 g/mol. Its IUPAC name is 3-[(4S)-3,3-dimethyl-4-phenylpyrrolidine-1-carbonyl]-1-ethyl-6-methylpyridin-2-one.

Molecular Properties

Compound Name3-[(4S)-3,3-dimethyl-4-phenylpyrrolidine-1-carbonyl]-1-ethyl-6-methylpyridin-2-one
PubChem CID126451422
Molecular FormulaC21H26N2O2
Molecular Weight338.45 g/mol
Exact Mass338.20
IUPAC Name3-[(4S)-3,3-dimethyl-4-phenylpyrrolidine-1-carbonyl]-1-ethyl-6-methylpyridin-2-one
SMILESCCn1c(C)ccc(C(=O)N2C[C@@H](c3ccccc3)C(C)(C)C2)c1=O
InChIInChI=1S/C21H26N2O2/c1-5-23-15(2)11-12-17(20(23)25)19(24)22-13-18(21(3,4)14-22)16-9-7-6-8-10-16/h6-12,18H,5,13-14H2,1-4H3/t18-/m0/s1
InChIKeyQSTZTOAVQZKWMK-SFHVURJKSA-N
XLogP3.44
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3,3-dimethyl-4-phenylpyrrolidine-1-carbonyl)-6-propan-2-yl-1H-pyridin-2-one
CID 119065374
(3,3-dimethyl-4-phenylpyrrolidin-1-yl)-(2-ethylpyrazol-3-yl)methanone
CID 119059902
[(4S)-3,3-dimethyl-4-phenylpyrrolidin-1-yl]-(4-methylpyrimidin-5-yl)methanone
CID 124588870
5-[(4R)-3,3-dimethyl-4-phenylpyrrolidine-1-carbonyl]-1H-pyrimidine-2,4-dione
CID 126427938
[(4R)-3,3-dimethyl-4-phenylpyrrolidin-1-yl]-(1H-pyrrol-2-yl)methanone
CID 124570113
1-ethyl-3-(4-hydroxy-2-methyl-2,9-diazaspiro[5.5]undecane-9-carbonyl)-6-methylpyridin-2-one
CID 171911181
1-ethyl-6-methyl-3-[4-(pyrrolidine-1-carbonyl)piperidine-1-carbonyl]pyridin-2-one
CID 70717837
1-ethyl-3-[(3S,4S)-3-hydroxy-4-propan-2-yloxypyrrolidine-1-carbonyl]-6-methylpyridin-2-one
CID 119061996
(3,3-dimethyl-4-phenylpyrrolidin-1-yl)-(3-phenyl-1,2-oxazol-4-yl)methanone
CID 119074099
4-(3,3-dimethyl-4-phenylpyrrolidine-1-carbonyl)-2H-phthalazin-1-one
CID 119060005
(3,5-dimethylimidazol-4-yl)-[(4R)-3,3-dimethyl-4-phenylpyrrolidin-1-yl]methanone
CID 126441051
(2,4-dimethyl-1,3-oxazol-5-yl)-[(4R)-3,3-dimethyl-4-phenylpyrrolidin-1-yl]methanone
CID 124588885

Frequently Asked Questions

What is the IUPAC name of 3-[(4S)-3,3-dimethyl-4-phenylpyrrolidine-1-carbonyl]-1-ethyl-6-methylpyridin-2-one?
The IUPAC name of 3-[(4S)-3,3-dimethyl-4-phenylpyrrolidine-1-carbonyl]-1-ethyl-6-methylpyridin-2-one (CID 126451422) is 3-[(4S)-3,3-dimethyl-4-phenylpyrrolidine-1-carbonyl]-1-ethyl-6-methylpyridin-2-one.
What is the SMILES notation for 3-[(4S)-3,3-dimethyl-4-phenylpyrrolidine-1-carbonyl]-1-ethyl-6-methylpyridin-2-one?
The canonical SMILES for 3-[(4S)-3,3-dimethyl-4-phenylpyrrolidine-1-carbonyl]-1-ethyl-6-methylpyridin-2-one is CCn1c(C)ccc(C(=O)N2C[C@@H](c3ccccc3)C(C)(C)C2)c1=O.
What is the InChIKey of 3-[(4S)-3,3-dimethyl-4-phenylpyrrolidine-1-carbonyl]-1-ethyl-6-methylpyridin-2-one?
The InChIKey is QSTZTOAVQZKWMK-SFHVURJKSA-N. The full InChI is InChI=1S/C21H26N2O2/c1-5-23-15(2)11-12-17(20(23)25)19(24)22-13-18(21(3,4)14-22)16-9-7-6-8-10-16/h6-12,18H,5,13-14H2,1-4H3/t18-/m0/s1.
What are the key properties of 3-[(4S)-3,3-dimethyl-4-phenylpyrrolidine-1-carbonyl]-1-ethyl-6-methylpyridin-2-one?
3-[(4S)-3,3-dimethyl-4-phenylpyrrolidine-1-carbonyl]-1-ethyl-6-methylpyridin-2-one has a molecular weight of 338.45 g/mol, XLogP of 3.44, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4S)-3,3-dimethyl-4-phenylpyrrolidine-1-carbonyl]-1-ethyl-6-methylpyridin-2-one is sourced from PubChem (CID 126451422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).