[(1S)-1-(5-fluoro-2-pyridinyl)-3,3-dimethylbutyl]carbamic acid

C12H17FN2O2 — CID 66735560

IUPAC[(1S)-1-(5-fluoro-2-pyridinyl)-3,3-dimethylbutyl]carbamic acid
SMILESCC(C)(C)C[C@H](NC(=O)O)c1ccc(F)cn1
InChIInChI=1S/C12H17FN2O2/c1-12(2,3)6-10(15-11(16)17)9-5-4-8(13)7-14-9/h4-5,7,10,15H,6H2,1-3H3,(H,16,17)/t10-/m0/s1
InChIKeyZVALBWJQDGQAQQ-JTQLQIEISA-N
MW240.28 g/mol
LogP2.97
Rot. Bonds3

About [(1S)-1-(5-fluoro-2-pyridinyl)-3,3-dimethylbutyl]carbamic acid

[(1S)-1-(5-fluoro-2-pyridinyl)-3,3-dimethylbutyl]carbamic acid (PubChem CID 66735560) has the molecular formula C12H17FN2O2 and a molecular weight of 240.28 g/mol. Its IUPAC name is [(1S)-1-(5-fluoro-2-pyridinyl)-3,3-dimethylbutyl]carbamic acid.

Molecular Properties

Compound Name[(1S)-1-(5-fluoro-2-pyridinyl)-3,3-dimethylbutyl]carbamic acid
PubChem CID66735560
Molecular FormulaC12H17FN2O2
Molecular Weight240.28 g/mol
Exact Mass240.13
IUPAC Name[(1S)-1-(5-fluoro-2-pyridinyl)-3,3-dimethylbutyl]carbamic acid
SMILESCC(C)(C)C[C@H](NC(=O)O)c1ccc(F)cn1
InChIInChI=1S/C12H17FN2O2/c1-12(2,3)6-10(15-11(16)17)9-5-4-8(13)7-14-9/h4-5,7,10,15H,6H2,1-3H3,(H,16,17)/t10-/m0/s1
InChIKeyZVALBWJQDGQAQQ-JTQLQIEISA-N
XLogP2.97
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.28
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(5-fluoro-2-pyridinyl)-3,3-dimethylbutyl]carbamic acid?
The IUPAC name of [(1S)-1-(5-fluoro-2-pyridinyl)-3,3-dimethylbutyl]carbamic acid (CID 66735560) is [(1S)-1-(5-fluoro-2-pyridinyl)-3,3-dimethylbutyl]carbamic acid.
What is the SMILES notation for [(1S)-1-(5-fluoro-2-pyridinyl)-3,3-dimethylbutyl]carbamic acid?
The canonical SMILES for [(1S)-1-(5-fluoro-2-pyridinyl)-3,3-dimethylbutyl]carbamic acid is CC(C)(C)C[C@H](NC(=O)O)c1ccc(F)cn1.
What is the InChIKey of [(1S)-1-(5-fluoro-2-pyridinyl)-3,3-dimethylbutyl]carbamic acid?
The InChIKey is ZVALBWJQDGQAQQ-JTQLQIEISA-N. The full InChI is InChI=1S/C12H17FN2O2/c1-12(2,3)6-10(15-11(16)17)9-5-4-8(13)7-14-9/h4-5,7,10,15H,6H2,1-3H3,(H,16,17)/t10-/m0/s1.
What are the key properties of [(1S)-1-(5-fluoro-2-pyridinyl)-3,3-dimethylbutyl]carbamic acid?
[(1S)-1-(5-fluoro-2-pyridinyl)-3,3-dimethylbutyl]carbamic acid has a molecular weight of 240.28 g/mol, XLogP of 2.97, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(5-fluoro-2-pyridinyl)-3,3-dimethylbutyl]carbamic acid is sourced from PubChem (CID 66735560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).