(3S)-4,4-dimethyl-5-methylidene-3-(3-phenylmethoxypropyl)pyrrolidin-2-one

C17H23NO2 — CID 101237572

IUPAC(3S)-4,4-dimethyl-5-methylidene-3-(3-phenylmethoxypropyl)pyrrolidin-2-one
SMILESC=C1NC(=O)[C@@H](CCCOCc2ccccc2)C1(C)C
InChIInChI=1S/C17H23NO2/c1-13-17(2,3)15(16(19)18-13)10-7-11-20-12-14-8-5-4-6-9-14/h4-6,8-9,15H,1,7,10-12H2,2-3H3,(H,18,19)/t15-/m1/s1
InChIKeyLWFNQOKEELBQJT-OAHLLOKOSA-N
MW273.38 g/mol
LogP3.27
Rot. Bonds6

About (3S)-4,4-dimethyl-5-methylidene-3-(3-phenylmethoxypropyl)pyrrolidin-2-one

(3S)-4,4-dimethyl-5-methylidene-3-(3-phenylmethoxypropyl)pyrrolidin-2-one (PubChem CID 101237572) has the molecular formula C17H23NO2 and a molecular weight of 273.38 g/mol. Its IUPAC name is (3S)-4,4-dimethyl-5-methylidene-3-(3-phenylmethoxypropyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(3S)-4,4-dimethyl-5-methylidene-3-(3-phenylmethoxypropyl)pyrrolidin-2-one
PubChem CID101237572
Molecular FormulaC17H23NO2
Molecular Weight273.38 g/mol
Exact Mass273.17
IUPAC Name(3S)-4,4-dimethyl-5-methylidene-3-(3-phenylmethoxypropyl)pyrrolidin-2-one
SMILESC=C1NC(=O)[C@@H](CCCOCc2ccccc2)C1(C)C
InChIInChI=1S/C17H23NO2/c1-13-17(2,3)15(16(19)18-13)10-7-11-20-12-14-8-5-4-6-9-14/h4-6,8-9,15H,1,7,10-12H2,2-3H3,(H,18,19)/t15-/m1/s1
InChIKeyLWFNQOKEELBQJT-OAHLLOKOSA-N
XLogP3.27
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

CID 134864694
CID 134864694
3-(Hydroxymethyl)-5,5-dimethyl-3-(3-phenylmethoxypropyl)pyrrolidin-2-one
CID 59373349
3-(Azidomethyl)-5,5-dimethyl-3-(3-phenylmethoxypropyl)pyrrolidin-2-one
CID 59373411
4-[2-(Benzyloxy)ethyl]pyrrolidin-2-one
CID 67116747
5-(5-Phenylmethoxypentan-2-yl)pyrrolidin-2-one
CID 70298187
benzyl (2S)-5-(tert-butylamino)-2-methyl-5-oxopentanoate
CID 129086301
benzyl 4-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 130271131
4-[2-(3,3-Dimethylbutoxymethyl)phenyl]pyrrolidin-2-one
CID 134178881
benzyl (3R)-5-(tert-butylamino)-3-methyl-5-oxopentanoate
CID 135298963
3-[methoxy(phenyl)methylidene]-3a,4-dihydro-1H-indol-2-one
CID 141326664
3-(Aminomethyl)-5,5-dimethyl-3-(3-phenylmethoxypropyl)pyrrolidin-2-one
CID 143399199
7,8-Bis(ethenyl)-2-phenylmethoxy-6-azaspiro[3.4]oct-7-en-5-one;ethane
CID 144607601

Frequently Asked Questions

What is the IUPAC name of (3S)-4,4-dimethyl-5-methylidene-3-(3-phenylmethoxypropyl)pyrrolidin-2-one?
The IUPAC name of (3S)-4,4-dimethyl-5-methylidene-3-(3-phenylmethoxypropyl)pyrrolidin-2-one (CID 101237572) is (3S)-4,4-dimethyl-5-methylidene-3-(3-phenylmethoxypropyl)pyrrolidin-2-one.
What is the SMILES notation for (3S)-4,4-dimethyl-5-methylidene-3-(3-phenylmethoxypropyl)pyrrolidin-2-one?
The canonical SMILES for (3S)-4,4-dimethyl-5-methylidene-3-(3-phenylmethoxypropyl)pyrrolidin-2-one is C=C1NC(=O)[C@@H](CCCOCc2ccccc2)C1(C)C.
What is the InChIKey of (3S)-4,4-dimethyl-5-methylidene-3-(3-phenylmethoxypropyl)pyrrolidin-2-one?
The InChIKey is LWFNQOKEELBQJT-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H23NO2/c1-13-17(2,3)15(16(19)18-13)10-7-11-20-12-14-8-5-4-6-9-14/h4-6,8-9,15H,1,7,10-12H2,2-3H3,(H,18,19)/t15-/m1/s1.
What are the key properties of (3S)-4,4-dimethyl-5-methylidene-3-(3-phenylmethoxypropyl)pyrrolidin-2-one?
(3S)-4,4-dimethyl-5-methylidene-3-(3-phenylmethoxypropyl)pyrrolidin-2-one has a molecular weight of 273.38 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4,4-dimethyl-5-methylidene-3-(3-phenylmethoxypropyl)pyrrolidin-2-one is sourced from PubChem (CID 101237572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).