[(1R)-1-(5-bromo-3-fluoro-2-pyridinyl)ethyl]-tert-butylcarbamic acid

C12H16BrFN2O2 — CID 68714057

IUPAC[(1R)-1-(5-bromo-3-fluoro-2-pyridinyl)ethyl]-tert-butylcarbamic acid
SMILESC[C@H](c1ncc(Br)cc1F)N(C(=O)O)C(C)(C)C
InChIInChI=1S/C12H16BrFN2O2/c1-7(16(11(17)18)12(2,3)4)10-9(14)5-8(13)6-15-10/h5-7H,1-4H3,(H,17,18)/t7-/m1/s1
InChIKeySEMFNXJPPOEQOI-SSDOTTSWSA-N
MW319.17 g/mol
LogP3.82
Rot. Bonds2

About [(1R)-1-(5-bromo-3-fluoro-2-pyridinyl)ethyl]-tert-butylcarbamic acid

[(1R)-1-(5-bromo-3-fluoro-2-pyridinyl)ethyl]-tert-butylcarbamic acid (PubChem CID 68714057) has the molecular formula C12H16BrFN2O2 and a molecular weight of 319.17 g/mol. Its IUPAC name is [(1R)-1-(5-bromo-3-fluoro-2-pyridinyl)ethyl]-tert-butylcarbamic acid.

Molecular Properties

Compound Name[(1R)-1-(5-bromo-3-fluoro-2-pyridinyl)ethyl]-tert-butylcarbamic acid
PubChem CID68714057
Molecular FormulaC12H16BrFN2O2
Molecular Weight319.17 g/mol
Exact Mass318.04
IUPAC Name[(1R)-1-(5-bromo-3-fluoro-2-pyridinyl)ethyl]-tert-butylcarbamic acid
SMILESC[C@H](c1ncc(Br)cc1F)N(C(=O)O)C(C)(C)C
InChIInChI=1S/C12H16BrFN2O2/c1-7(16(11(17)18)12(2,3)4)10-9(14)5-8(13)6-15-10/h5-7H,1-4H3,(H,17,18)/t7-/m1/s1
InChIKeySEMFNXJPPOEQOI-SSDOTTSWSA-N
XLogP3.82
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.17
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(5-bromo-3-fluoro-2-pyridinyl)ethyl]-tert-butylcarbamic acid?
The IUPAC name of [(1R)-1-(5-bromo-3-fluoro-2-pyridinyl)ethyl]-tert-butylcarbamic acid (CID 68714057) is [(1R)-1-(5-bromo-3-fluoro-2-pyridinyl)ethyl]-tert-butylcarbamic acid.
What is the SMILES notation for [(1R)-1-(5-bromo-3-fluoro-2-pyridinyl)ethyl]-tert-butylcarbamic acid?
The canonical SMILES for [(1R)-1-(5-bromo-3-fluoro-2-pyridinyl)ethyl]-tert-butylcarbamic acid is C[C@H](c1ncc(Br)cc1F)N(C(=O)O)C(C)(C)C.
What is the InChIKey of [(1R)-1-(5-bromo-3-fluoro-2-pyridinyl)ethyl]-tert-butylcarbamic acid?
The InChIKey is SEMFNXJPPOEQOI-SSDOTTSWSA-N. The full InChI is InChI=1S/C12H16BrFN2O2/c1-7(16(11(17)18)12(2,3)4)10-9(14)5-8(13)6-15-10/h5-7H,1-4H3,(H,17,18)/t7-/m1/s1.
What are the key properties of [(1R)-1-(5-bromo-3-fluoro-2-pyridinyl)ethyl]-tert-butylcarbamic acid?
[(1R)-1-(5-bromo-3-fluoro-2-pyridinyl)ethyl]-tert-butylcarbamic acid has a molecular weight of 319.17 g/mol, XLogP of 3.82, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(5-bromo-3-fluoro-2-pyridinyl)ethyl]-tert-butylcarbamic acid is sourced from PubChem (CID 68714057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).