tert-butyl N-[(S)-(3-bromo-2-pyridinyl)-[4-(fluoromethyl)phenyl]methyl]carbamate

C18H20BrFN2O2 — CID 90124808

IUPACtert-butyl N-[(S)-(3-bromo-2-pyridinyl)-[4-(fluoromethyl)phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](c1ccc(CF)cc1)c1ncccc1Br
InChIInChI=1S/C18H20BrFN2O2/c1-18(2,3)24-17(23)22-15(16-14(19)5-4-10-21-16)13-8-6-12(11-20)7-9-13/h4-10,15H,11H2,1-3H3,(H,22,23)/t15-/m0/s1
InChIKeyLSRFCTTVLFPNJJ-HNNXBMFYSA-N
MW395.27 g/mol
LogP4.93
Rot. Bonds4

About tert-butyl N-[(S)-(3-bromo-2-pyridinyl)-[4-(fluoromethyl)phenyl]methyl]carbamate

tert-butyl N-[(S)-(3-bromo-2-pyridinyl)-[4-(fluoromethyl)phenyl]methyl]carbamate (PubChem CID 90124808) has the molecular formula C18H20BrFN2O2 and a molecular weight of 395.27 g/mol. Its IUPAC name is tert-butyl N-[(S)-(3-bromo-2-pyridinyl)-[4-(fluoromethyl)phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(S)-(3-bromo-2-pyridinyl)-[4-(fluoromethyl)phenyl]methyl]carbamate
PubChem CID90124808
Molecular FormulaC18H20BrFN2O2
Molecular Weight395.27 g/mol
Exact Mass394.07
IUPAC Nametert-butyl N-[(S)-(3-bromo-2-pyridinyl)-[4-(fluoromethyl)phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](c1ccc(CF)cc1)c1ncccc1Br
InChIInChI=1S/C18H20BrFN2O2/c1-18(2,3)24-17(23)22-15(16-14(19)5-4-10-21-16)13-8-6-12(11-20)7-9-13/h4-10,15H,11H2,1-3H3,(H,22,23)/t15-/m0/s1
InChIKeyLSRFCTTVLFPNJJ-HNNXBMFYSA-N
XLogP4.93
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 ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(S)-(3-bromo-2-pyridinyl)-[4-(fluoromethyl)phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[(S)-(3-bromo-2-pyridinyl)-[4-(fluoromethyl)phenyl]methyl]carbamate (CID 90124808) is tert-butyl N-[(S)-(3-bromo-2-pyridinyl)-[4-(fluoromethyl)phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[(S)-(3-bromo-2-pyridinyl)-[4-(fluoromethyl)phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[(S)-(3-bromo-2-pyridinyl)-[4-(fluoromethyl)phenyl]methyl]carbamate is CC(C)(C)OC(=O)N[C@@H](c1ccc(CF)cc1)c1ncccc1Br.
What is the InChIKey of tert-butyl N-[(S)-(3-bromo-2-pyridinyl)-[4-(fluoromethyl)phenyl]methyl]carbamate?
The InChIKey is LSRFCTTVLFPNJJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H20BrFN2O2/c1-18(2,3)24-17(23)22-15(16-14(19)5-4-10-21-16)13-8-6-12(11-20)7-9-13/h4-10,15H,11H2,1-3H3,(H,22,23)/t15-/m0/s1.
What are the key properties of tert-butyl N-[(S)-(3-bromo-2-pyridinyl)-[4-(fluoromethyl)phenyl]methyl]carbamate?
tert-butyl N-[(S)-(3-bromo-2-pyridinyl)-[4-(fluoromethyl)phenyl]methyl]carbamate has a molecular weight of 395.27 g/mol, XLogP of 4.93, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(S)-(3-bromo-2-pyridinyl)-[4-(fluoromethyl)phenyl]methyl]carbamate is sourced from PubChem (CID 90124808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).