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

C16H20BrFN2O3 — CID 10524245

IUPACtert-butyl N-[(3S)-1-[(5-bromo-2-fluorophenyl)methyl]-2-oxopyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCN(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)/t13-/m0/s1
InChIKeyYFJQGXLUEHJZMK-ZDUSSCGKSA-N
MW387.25 g/mol
LogP3.21
Rot. Bonds3

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

tert-butyl N-[(3S)-1-[(5-bromo-2-fluorophenyl)methyl]-2-oxopyrrolidin-3-yl]carbamate (PubChem CID 10524245) has the molecular formula C16H20BrFN2O3 and a molecular weight of 387.25 g/mol. Its IUPAC name is tert-butyl N-[(3S)-1-[(5-bromo-2-fluorophenyl)methyl]-2-oxopyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-1-[(5-bromo-2-fluorophenyl)methyl]-2-oxopyrrolidin-3-yl]carbamate
PubChem CID10524245
Molecular FormulaC16H20BrFN2O3
Molecular Weight387.25 g/mol
Exact Mass386.06
IUPAC Nametert-butyl N-[(3S)-1-[(5-bromo-2-fluorophenyl)methyl]-2-oxopyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCN(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)/t13-/m0/s1
InChIKeyYFJQGXLUEHJZMK-ZDUSSCGKSA-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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-1-[(5-bromo-2-fluorophenyl)methyl]-2-oxopyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S)-1-[(5-bromo-2-fluorophenyl)methyl]-2-oxopyrrolidin-3-yl]carbamate (CID 10524245) is tert-butyl N-[(3S)-1-[(5-bromo-2-fluorophenyl)methyl]-2-oxopyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S)-1-[(5-bromo-2-fluorophenyl)methyl]-2-oxopyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S)-1-[(5-bromo-2-fluorophenyl)methyl]-2-oxopyrrolidin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1CCN(Cc2cc(Br)ccc2F)C1=O.
What is the InChIKey of tert-butyl N-[(3S)-1-[(5-bromo-2-fluorophenyl)methyl]-2-oxopyrrolidin-3-yl]carbamate?
The InChIKey is YFJQGXLUEHJZMK-ZDUSSCGKSA-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)/t13-/m0/s1.
What are the key properties of tert-butyl N-[(3S)-1-[(5-bromo-2-fluorophenyl)methyl]-2-oxopyrrolidin-3-yl]carbamate?
tert-butyl N-[(3S)-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-[(3S)-1-[(5-bromo-2-fluorophenyl)methyl]-2-oxopyrrolidin-3-yl]carbamate is sourced from PubChem (CID 10524245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).