tert-butyl N-[1-[(5-bromo-2-fluorophenyl)methyl]-2-oxopyrrolidin-3-yl]carbamate

C16H20BrFN2O3 — CID 19350898

IUPACtert-butyl N-[1-[(5-bromo-2-fluorophenyl)methyl]-2-oxopyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(Cc2cc(Br)ccc2F)C1=O
InChIInChI=1S/C16H20BrFN2O3/c1-16(2,3)23-15(22)19-13-6-7-20(14(13)21)9-10-8-11(17)4-5-12(10)18/h4-5,8,13H,6-7,9H2,1-3H3,(H,19,22)
InChIKeyYFJQGXLUEHJZMK-UHFFFAOYSA-N
MW387.25 g/mol
LogP3.21
Rot. Bonds3

About tert-butyl N-[1-[(5-bromo-2-fluorophenyl)methyl]-2-oxopyrrolidin-3-yl]carbamate

tert-butyl N-[1-[(5-bromo-2-fluorophenyl)methyl]-2-oxopyrrolidin-3-yl]carbamate (PubChem CID 19350898) has the molecular formula C16H20BrFN2O3 and a molecular weight of 387.25 g/mol. Its IUPAC name is tert-butyl N-[1-[(5-bromo-2-fluorophenyl)methyl]-2-oxopyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[(5-bromo-2-fluorophenyl)methyl]-2-oxopyrrolidin-3-yl]carbamate
PubChem CID19350898
Molecular FormulaC16H20BrFN2O3
Molecular Weight387.25 g/mol
Exact Mass386.06
IUPAC Nametert-butyl N-[1-[(5-bromo-2-fluorophenyl)methyl]-2-oxopyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(Cc2cc(Br)ccc2F)C1=O
InChIInChI=1S/C16H20BrFN2O3/c1-16(2,3)23-15(22)19-13-6-7-20(14(13)21)9-10-8-11(17)4-5-12(10)18/h4-5,8,13H,6-7,9H2,1-3H3,(H,19,22)
InChIKeyYFJQGXLUEHJZMK-UHFFFAOYSA-N
XLogP3.21
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.25
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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(2S)-N-[(2-bromophenyl)methyl]-1-ethyl-5-oxopyrrolidine-2-carboxamide
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US11053198, Example 92
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tert-butyl N-[[1-[(2S)-1-[(4-bromophenyl)methyl]-5-oxopyrrolidine-2-carbonyl]piperidin-3-yl]methyl]carbamate
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tert-butyl N-[[(3S)-1-[(2S)-1-[(2-bromophenyl)methyl]-5-oxopyrrolidine-2-carbonyl]piperidin-3-yl]methyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[(5-bromo-2-fluorophenyl)methyl]-2-oxopyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[(5-bromo-2-fluorophenyl)methyl]-2-oxopyrrolidin-3-yl]carbamate (CID 19350898) is tert-butyl N-[1-[(5-bromo-2-fluorophenyl)methyl]-2-oxopyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[(5-bromo-2-fluorophenyl)methyl]-2-oxopyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[(5-bromo-2-fluorophenyl)methyl]-2-oxopyrrolidin-3-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(Cc2cc(Br)ccc2F)C1=O.
What is the InChIKey of tert-butyl N-[1-[(5-bromo-2-fluorophenyl)methyl]-2-oxopyrrolidin-3-yl]carbamate?
The InChIKey is YFJQGXLUEHJZMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrFN2O3/c1-16(2,3)23-15(22)19-13-6-7-20(14(13)21)9-10-8-11(17)4-5-12(10)18/h4-5,8,13H,6-7,9H2,1-3H3,(H,19,22).
What are the key properties of tert-butyl N-[1-[(5-bromo-2-fluorophenyl)methyl]-2-oxopyrrolidin-3-yl]carbamate?
tert-butyl N-[1-[(5-bromo-2-fluorophenyl)methyl]-2-oxopyrrolidin-3-yl]carbamate has a molecular weight of 387.25 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[(5-bromo-2-fluorophenyl)methyl]-2-oxopyrrolidin-3-yl]carbamate is sourced from PubChem (CID 19350898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).