tert-butyl N-[(1S)-1-(3-bromo-2-pyridinyl)-2-(3-fluorophenyl)ethyl]carbamate

C18H20BrFN2O2 — CID 90168112

IUPACtert-butyl N-[(1S)-1-(3-bromo-2-pyridinyl)-2-(3-fluorophenyl)ethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1cccc(F)c1)c1ncccc1Br
InChIInChI=1S/C18H20BrFN2O2/c1-18(2,3)24-17(23)22-15(16-14(19)8-5-9-21-16)11-12-6-4-7-13(20)10-12/h4-10,15H,11H2,1-3H3,(H,22,23)/t15-/m0/s1
InChIKeyZEXUIXMDAUCROE-HNNXBMFYSA-N
MW395.27 g/mol
LogP4.79
Rot. Bonds4

About tert-butyl N-[(1S)-1-(3-bromo-2-pyridinyl)-2-(3-fluorophenyl)ethyl]carbamate

tert-butyl N-[(1S)-1-(3-bromo-2-pyridinyl)-2-(3-fluorophenyl)ethyl]carbamate (PubChem CID 90168112) has the molecular formula C18H20BrFN2O2 and a molecular weight of 395.27 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-(3-bromo-2-pyridinyl)-2-(3-fluorophenyl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-(3-bromo-2-pyridinyl)-2-(3-fluorophenyl)ethyl]carbamate
PubChem CID90168112
Molecular FormulaC18H20BrFN2O2
Molecular Weight395.27 g/mol
Exact Mass394.07
IUPAC Nametert-butyl N-[(1S)-1-(3-bromo-2-pyridinyl)-2-(3-fluorophenyl)ethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1cccc(F)c1)c1ncccc1Br
InChIInChI=1S/C18H20BrFN2O2/c1-18(2,3)24-17(23)22-15(16-14(19)8-5-9-21-16)11-12-6-4-7-13(20)10-12/h4-10,15H,11H2,1-3H3,(H,22,23)/t15-/m0/s1
InChIKeyZEXUIXMDAUCROE-HNNXBMFYSA-N
XLogP4.79
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.27
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl N-[(1S)-1-(3-bromo-2-pyridinyl)-2-(3-fluorophenyl)ethyl]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-[(1S)-1-(3-bromo-2-pyridinyl)-2-(3-fluorophenyl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-(3-bromo-2-pyridinyl)-2-(3-fluorophenyl)ethyl]carbamate (CID 90168112) is tert-butyl N-[(1S)-1-(3-bromo-2-pyridinyl)-2-(3-fluorophenyl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-(3-bromo-2-pyridinyl)-2-(3-fluorophenyl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-(3-bromo-2-pyridinyl)-2-(3-fluorophenyl)ethyl]carbamate is CC(C)(C)OC(=O)N[C@@H](Cc1cccc(F)c1)c1ncccc1Br.
What is the InChIKey of tert-butyl N-[(1S)-1-(3-bromo-2-pyridinyl)-2-(3-fluorophenyl)ethyl]carbamate?
The InChIKey is ZEXUIXMDAUCROE-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H20BrFN2O2/c1-18(2,3)24-17(23)22-15(16-14(19)8-5-9-21-16)11-12-6-4-7-13(20)10-12/h4-10,15H,11H2,1-3H3,(H,22,23)/t15-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-1-(3-bromo-2-pyridinyl)-2-(3-fluorophenyl)ethyl]carbamate?
tert-butyl N-[(1S)-1-(3-bromo-2-pyridinyl)-2-(3-fluorophenyl)ethyl]carbamate has a molecular weight of 395.27 g/mol, XLogP of 4.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1-(3-bromo-2-pyridinyl)-2-(3-fluorophenyl)ethyl]carbamate is sourced from PubChem (CID 90168112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).