1-tert-butyl-4-[[(2-fluoro-4-methoxyphenyl)methyl-methylamino]methyl]pyrrolidin-2-one

C18H27FN2O2 — CID 77089334

IUPAC1-tert-butyl-4-[[(2-fluoro-4-methoxyphenyl)methyl-methylamino]methyl]pyrrolidin-2-one
SMILESCOc1ccc(CN(C)CC2CC(=O)N(C(C)(C)C)C2)c(F)c1
InChIInChI=1S/C18H27FN2O2/c1-18(2,3)21-11-13(8-17(21)22)10-20(4)12-14-6-7-15(23-5)9-16(14)19/h6-7,9,13H,8,10-12H2,1-5H3
InChIKeyVECRVQFWVILDJT-UHFFFAOYSA-N
MW322.42 g/mol
LogP2.91
Rot. Bonds5

About 1-tert-butyl-4-[[(2-fluoro-4-methoxyphenyl)methyl-methylamino]methyl]pyrrolidin-2-one

1-tert-butyl-4-[[(2-fluoro-4-methoxyphenyl)methyl-methylamino]methyl]pyrrolidin-2-one (PubChem CID 77089334) has the molecular formula C18H27FN2O2 and a molecular weight of 322.42 g/mol. Its IUPAC name is 1-tert-butyl-4-[[(2-fluoro-4-methoxyphenyl)methyl-methylamino]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-tert-butyl-4-[[(2-fluoro-4-methoxyphenyl)methyl-methylamino]methyl]pyrrolidin-2-one
PubChem CID77089334
Molecular FormulaC18H27FN2O2
Molecular Weight322.42 g/mol
Exact Mass322.21
IUPAC Name1-tert-butyl-4-[[(2-fluoro-4-methoxyphenyl)methyl-methylamino]methyl]pyrrolidin-2-one
SMILESCOc1ccc(CN(C)CC2CC(=O)N(C(C)(C)C)C2)c(F)c1
InChIInChI=1S/C18H27FN2O2/c1-18(2,3)21-11-13(8-17(21)22)10-20(4)12-14-6-7-15(23-5)9-16(14)19/h6-7,9,13H,8,10-12H2,1-5H3
InChIKeyVECRVQFWVILDJT-UHFFFAOYSA-N
XLogP2.91
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.42
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-[[(2-fluoro-4-methoxyphenyl)methyl-methylamino]methyl]pyrrolidin-2-one?
The IUPAC name of 1-tert-butyl-4-[[(2-fluoro-4-methoxyphenyl)methyl-methylamino]methyl]pyrrolidin-2-one (CID 77089334) is 1-tert-butyl-4-[[(2-fluoro-4-methoxyphenyl)methyl-methylamino]methyl]pyrrolidin-2-one.
What is the SMILES notation for 1-tert-butyl-4-[[(2-fluoro-4-methoxyphenyl)methyl-methylamino]methyl]pyrrolidin-2-one?
The canonical SMILES for 1-tert-butyl-4-[[(2-fluoro-4-methoxyphenyl)methyl-methylamino]methyl]pyrrolidin-2-one is COc1ccc(CN(C)CC2CC(=O)N(C(C)(C)C)C2)c(F)c1.
What is the InChIKey of 1-tert-butyl-4-[[(2-fluoro-4-methoxyphenyl)methyl-methylamino]methyl]pyrrolidin-2-one?
The InChIKey is VECRVQFWVILDJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27FN2O2/c1-18(2,3)21-11-13(8-17(21)22)10-20(4)12-14-6-7-15(23-5)9-16(14)19/h6-7,9,13H,8,10-12H2,1-5H3.
What are the key properties of 1-tert-butyl-4-[[(2-fluoro-4-methoxyphenyl)methyl-methylamino]methyl]pyrrolidin-2-one?
1-tert-butyl-4-[[(2-fluoro-4-methoxyphenyl)methyl-methylamino]methyl]pyrrolidin-2-one has a molecular weight of 322.42 g/mol, XLogP of 2.91, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-[[(2-fluoro-4-methoxyphenyl)methyl-methylamino]methyl]pyrrolidin-2-one is sourced from PubChem (CID 77089334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).