1-benzyl-3,3-dimethyl-4-methylidenepyrrolidin-2-one

C14H17NO — CID 11806087

IUPAC1-benzyl-3,3-dimethyl-4-methylidenepyrrolidin-2-one
SMILESC=C1CN(Cc2ccccc2)C(=O)C1(C)C
InChIInChI=1S/C14H17NO/c1-11-9-15(13(16)14(11,2)3)10-12-7-5-4-6-8-12/h4-8H,1,9-10H2,2-3H3
InChIKeyMSKQEQDQSGIFCG-UHFFFAOYSA-N
MW215.30 g/mol
LogP2.61
Rot. Bonds2

About 1-benzyl-3,3-dimethyl-4-methylidenepyrrolidin-2-one

1-benzyl-3,3-dimethyl-4-methylidenepyrrolidin-2-one (PubChem CID 11806087) has the molecular formula C14H17NO and a molecular weight of 215.30 g/mol. Its IUPAC name is 1-benzyl-3,3-dimethyl-4-methylidenepyrrolidin-2-one.

Molecular Properties

Compound Name1-benzyl-3,3-dimethyl-4-methylidenepyrrolidin-2-one
PubChem CID11806087
Molecular FormulaC14H17NO
Molecular Weight215.30 g/mol
Exact Mass215.13
IUPAC Name1-benzyl-3,3-dimethyl-4-methylidenepyrrolidin-2-one
SMILESC=C1CN(Cc2ccccc2)C(=O)C1(C)C
InChIInChI=1S/C14H17NO/c1-11-9-15(13(16)14(11,2)3)10-12-7-5-4-6-8-12/h4-8H,1,9-10H2,2-3H3
InChIKeyMSKQEQDQSGIFCG-UHFFFAOYSA-N
XLogP2.61
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.30
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-benzyl-4-methyl-4-prop-2-enyl-1H-isoquinolin-3-one
CID 53468157
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CID 100947193
(3S,4R)-1-benzyl-3-chloro-4-(dichloromethyl)-3-methylpyrrolidin-2-one
CID 100987589
(3R,4R)-1-benzyl-3-chloro-4-(dichloromethyl)-3-methylpyrrolidin-2-one
CID 100987586
5-benzyl-7-ethenyl-7-methyl-5-azaspiro[2.4]heptan-4-one
CID 67974419
1-benzyl-3,3-difluoro-4-hydroxypyrrolidin-2-one
CID 131329119
(3R,4R)-1-benzyl-4-hydroxy-4-methyl-3-pentan-3-ylpiperidin-2-one
CID 102520464
5-benzyl-5-azaspiro[2.3]hexan-6-one
CID 11492070
(4R)-1-benzyl-4-hydroxy-4-methylpyrrolidin-2-one
CID 98042329
1-benzyl-3-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-2,4-dione
CID 174170204
(7Z)-5-benzyl-7-methoxyimino-5-azaspiro[2.4]heptan-4-one
CID 87210371
(3R,4S)-1-benzyl-4-hydroxy-3,5,5-trimethylpiperidin-2-one
CID 102330721

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3,3-dimethyl-4-methylidenepyrrolidin-2-one?
The IUPAC name of 1-benzyl-3,3-dimethyl-4-methylidenepyrrolidin-2-one (CID 11806087) is 1-benzyl-3,3-dimethyl-4-methylidenepyrrolidin-2-one.
What is the SMILES notation for 1-benzyl-3,3-dimethyl-4-methylidenepyrrolidin-2-one?
The canonical SMILES for 1-benzyl-3,3-dimethyl-4-methylidenepyrrolidin-2-one is C=C1CN(Cc2ccccc2)C(=O)C1(C)C.
What is the InChIKey of 1-benzyl-3,3-dimethyl-4-methylidenepyrrolidin-2-one?
The InChIKey is MSKQEQDQSGIFCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO/c1-11-9-15(13(16)14(11,2)3)10-12-7-5-4-6-8-12/h4-8H,1,9-10H2,2-3H3.
What are the key properties of 1-benzyl-3,3-dimethyl-4-methylidenepyrrolidin-2-one?
1-benzyl-3,3-dimethyl-4-methylidenepyrrolidin-2-one has a molecular weight of 215.30 g/mol, XLogP of 2.61, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3,3-dimethyl-4-methylidenepyrrolidin-2-one is sourced from PubChem (CID 11806087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).