(5S)-5-[(2-bromo-4-methoxyphenyl)methyl]-1-methyl-3-methylidenepyrrolidin-2-one

C14H16BrNO2 — CID 11551337

IUPAC(5S)-5-[(2-bromo-4-methoxyphenyl)methyl]-1-methyl-3-methylidenepyrrolidin-2-one
SMILESC=C1C[C@@H](Cc2ccc(OC)cc2Br)N(C)C1=O
InChIInChI=1S/C14H16BrNO2/c1-9-6-11(16(2)14(9)17)7-10-4-5-12(18-3)8-13(10)15/h4-5,8,11H,1,6-7H2,2-3H3/t11-/m0/s1
InChIKeyJUJPEEILJALMBC-NSHDSACASA-N
MW310.19 g/mol
LogP2.79
Rot. Bonds3

About (5S)-5-[(2-bromo-4-methoxyphenyl)methyl]-1-methyl-3-methylidenepyrrolidin-2-one

(5S)-5-[(2-bromo-4-methoxyphenyl)methyl]-1-methyl-3-methylidenepyrrolidin-2-one (PubChem CID 11551337) has the molecular formula C14H16BrNO2 and a molecular weight of 310.19 g/mol. Its IUPAC name is (5S)-5-[(2-bromo-4-methoxyphenyl)methyl]-1-methyl-3-methylidenepyrrolidin-2-one.

Molecular Properties

Compound Name(5S)-5-[(2-bromo-4-methoxyphenyl)methyl]-1-methyl-3-methylidenepyrrolidin-2-one
PubChem CID11551337
Molecular FormulaC14H16BrNO2
Molecular Weight310.19 g/mol
Exact Mass309.04
IUPAC Name(5S)-5-[(2-bromo-4-methoxyphenyl)methyl]-1-methyl-3-methylidenepyrrolidin-2-one
SMILESC=C1C[C@@H](Cc2ccc(OC)cc2Br)N(C)C1=O
InChIInChI=1S/C14H16BrNO2/c1-9-6-11(16(2)14(9)17)7-10-4-5-12(18-3)8-13(10)15/h4-5,8,11H,1,6-7H2,2-3H3/t11-/m0/s1
InChIKeyJUJPEEILJALMBC-NSHDSACASA-N
XLogP2.79
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.19
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-[(2-bromo-4-methoxyphenyl)methyl]-1-methyl-3-methylidenepyrrolidin-2-one?
The IUPAC name of (5S)-5-[(2-bromo-4-methoxyphenyl)methyl]-1-methyl-3-methylidenepyrrolidin-2-one (CID 11551337) is (5S)-5-[(2-bromo-4-methoxyphenyl)methyl]-1-methyl-3-methylidenepyrrolidin-2-one.
What is the SMILES notation for (5S)-5-[(2-bromo-4-methoxyphenyl)methyl]-1-methyl-3-methylidenepyrrolidin-2-one?
The canonical SMILES for (5S)-5-[(2-bromo-4-methoxyphenyl)methyl]-1-methyl-3-methylidenepyrrolidin-2-one is C=C1C[C@@H](Cc2ccc(OC)cc2Br)N(C)C1=O.
What is the InChIKey of (5S)-5-[(2-bromo-4-methoxyphenyl)methyl]-1-methyl-3-methylidenepyrrolidin-2-one?
The InChIKey is JUJPEEILJALMBC-NSHDSACASA-N. The full InChI is InChI=1S/C14H16BrNO2/c1-9-6-11(16(2)14(9)17)7-10-4-5-12(18-3)8-13(10)15/h4-5,8,11H,1,6-7H2,2-3H3/t11-/m0/s1.
What are the key properties of (5S)-5-[(2-bromo-4-methoxyphenyl)methyl]-1-methyl-3-methylidenepyrrolidin-2-one?
(5S)-5-[(2-bromo-4-methoxyphenyl)methyl]-1-methyl-3-methylidenepyrrolidin-2-one has a molecular weight of 310.19 g/mol, XLogP of 2.79, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[(2-bromo-4-methoxyphenyl)methyl]-1-methyl-3-methylidenepyrrolidin-2-one is sourced from PubChem (CID 11551337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).