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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Related Compounds

2-[(2-fluoro-4-methoxyphenyl)methyl-methylamino]acetic acid
CID 102877379
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CID 74234619
(4R)-1-tert-butyl-4-[[(3-chloro-1H-indol-2-yl)methyl-methylamino]methyl]pyrrolidin-2-one
CID 164630577
2-[[cyclopropylmethyl(methyl)amino]methyl]-5-methoxyaniline
CID 115413829
1-[[(3S)-1-tert-butyl-5-oxopyrrolidin-3-yl]methyl]-3-(4-fluoro-3-methylphenyl)-1-methylurea
CID 97453937
N-[(2,4-difluorophenyl)methyl]-1-[(3S)-1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl]-N-methylmethanamine
CID 42392291
N-[(2,4-difluorophenyl)methyl]-1-[1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl]-N-methylmethanamine
CID 45242143
1-[(1-tert-butyl-5-oxopyrrolidin-3-yl)methyl]-3-(2-chloro-3,5-difluorophenyl)-1-methylurea
CID 74239350
4-(chloromethyl)-1-(2-fluoro-4-methoxyphenyl)pyrrolidin-2-one
CID 168507474
4-chloro-5-[(2-fluoro-4-methoxyphenyl)methyl-methylamino]dithiol-3-one
CID 146381197
N-[(2-fluoro-4-methoxyphenyl)methyl]-N-(piperidin-4-ylmethyl)cyclopropanamine
CID 102877828
N-[(2-chloro-4-methoxyphenyl)methyl]-N-methyl-1-pyrrolidin-3-ylmethanamine
CID 115208923

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).