[(3R)-4,4-dimethyl-2-oxo-1-phenylpyrrolidin-3-yl] (2S)-2-chloro-3-methylbutanoate

C17H22ClNO3 — CID 100916773

IUPAC[(3R)-4,4-dimethyl-2-oxo-1-phenylpyrrolidin-3-yl] (2S)-2-chloro-3-methylbutanoate
SMILESCC(C)[C@H](Cl)C(=O)O[C@H]1C(=O)N(c2ccccc2)CC1(C)C
InChIInChI=1S/C17H22ClNO3/c1-11(2)13(18)16(21)22-14-15(20)19(10-17(14,3)4)12-8-6-5-7-9-12/h5-9,11,13-14H,10H2,1-4H3/t13-,14-/m0/s1
InChIKeyFYSDAGFRZZJDJX-KBPBESRZSA-N
MW323.82 g/mol
LogP3.23
Rot. Bonds4

About [(3R)-4,4-dimethyl-2-oxo-1-phenylpyrrolidin-3-yl] (2S)-2-chloro-3-methylbutanoate

[(3R)-4,4-dimethyl-2-oxo-1-phenylpyrrolidin-3-yl] (2S)-2-chloro-3-methylbutanoate (PubChem CID 100916773) has the molecular formula C17H22ClNO3 and a molecular weight of 323.82 g/mol. Its IUPAC name is [(3R)-4,4-dimethyl-2-oxo-1-phenylpyrrolidin-3-yl] (2S)-2-chloro-3-methylbutanoate.

Molecular Properties

Compound Name[(3R)-4,4-dimethyl-2-oxo-1-phenylpyrrolidin-3-yl] (2S)-2-chloro-3-methylbutanoate
PubChem CID100916773
Molecular FormulaC17H22ClNO3
Molecular Weight323.82 g/mol
Exact Mass323.13
IUPAC Name[(3R)-4,4-dimethyl-2-oxo-1-phenylpyrrolidin-3-yl] (2S)-2-chloro-3-methylbutanoate
SMILESCC(C)[C@H](Cl)C(=O)O[C@H]1C(=O)N(c2ccccc2)CC1(C)C
InChIInChI=1S/C17H22ClNO3/c1-11(2)13(18)16(21)22-14-15(20)19(10-17(14,3)4)12-8-6-5-7-9-12/h5-9,11,13-14H,10H2,1-4H3/t13-,14-/m0/s1
InChIKeyFYSDAGFRZZJDJX-KBPBESRZSA-N
XLogP3.23
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.82
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

[(3S)-4,4-dimethyl-2-oxo-1-phenylpyrrolidin-3-yl] (15R)-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate
CID 1022280
(3S)-4,4-dimethyl-3-(methylamino)-1-phenylpyrrolidin-2-one
CID 101461396
5-(hydroxymethyl)-5-methyl-3-phenyl-1,3-oxazolidin-2-one
CID 115064715
3-hydroxy-1-(4-hydroxyphenyl)-4,4-dimethylpyrrolidin-2-one
CID 11736175
(3S)-1-phenyl-3-propan-2-ylpiperidin-2-one
CID 135182975
(3S)-3-[[6-[[[(3S)-4,4-dimethyl-2-oxo-1-phenylpyrrolidin-3-yl]amino]methyl]-2-pyridinyl]methylamino]-4,4-dimethyl-1-phenylpyrrolidin-2-one
CID 101461393
1-(3-acetylphenyl)-3-hydroxy-4,4-dimethylpyrrolidin-2-one
CID 123221770
(1R,5S,6S,7S)-6-methyl-4-oxo-3-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 805880
3-(3,4-dihydroxy-4-methyl-2-oxopyrrolidin-1-yl)benzamide
CID 78051323
1-(5-iodopyrimidin-2-yl)-3-methoxy-4,4-dimethylpyrrolidin-2-one
CID 58464081
ethyl (2S,6R,8R,12S)-1,14-dimethyl-3,5,9,11-tetraoxo-4,10-diphenyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate
CID 40624021
3,3-dichloro-4-methyl-1-phenylpyrrolidin-2-one
CID 10966750

Frequently Asked Questions

What is the IUPAC name of [(3R)-4,4-dimethyl-2-oxo-1-phenylpyrrolidin-3-yl] (2S)-2-chloro-3-methylbutanoate?
The IUPAC name of [(3R)-4,4-dimethyl-2-oxo-1-phenylpyrrolidin-3-yl] (2S)-2-chloro-3-methylbutanoate (CID 100916773) is [(3R)-4,4-dimethyl-2-oxo-1-phenylpyrrolidin-3-yl] (2S)-2-chloro-3-methylbutanoate.
What is the SMILES notation for [(3R)-4,4-dimethyl-2-oxo-1-phenylpyrrolidin-3-yl] (2S)-2-chloro-3-methylbutanoate?
The canonical SMILES for [(3R)-4,4-dimethyl-2-oxo-1-phenylpyrrolidin-3-yl] (2S)-2-chloro-3-methylbutanoate is CC(C)[C@H](Cl)C(=O)O[C@H]1C(=O)N(c2ccccc2)CC1(C)C.
What is the InChIKey of [(3R)-4,4-dimethyl-2-oxo-1-phenylpyrrolidin-3-yl] (2S)-2-chloro-3-methylbutanoate?
The InChIKey is FYSDAGFRZZJDJX-KBPBESRZSA-N. The full InChI is InChI=1S/C17H22ClNO3/c1-11(2)13(18)16(21)22-14-15(20)19(10-17(14,3)4)12-8-6-5-7-9-12/h5-9,11,13-14H,10H2,1-4H3/t13-,14-/m0/s1.
What are the key properties of [(3R)-4,4-dimethyl-2-oxo-1-phenylpyrrolidin-3-yl] (2S)-2-chloro-3-methylbutanoate?
[(3R)-4,4-dimethyl-2-oxo-1-phenylpyrrolidin-3-yl] (2S)-2-chloro-3-methylbutanoate has a molecular weight of 323.82 g/mol, XLogP of 3.23, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-4,4-dimethyl-2-oxo-1-phenylpyrrolidin-3-yl] (2S)-2-chloro-3-methylbutanoate is sourced from PubChem (CID 100916773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).