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

C12H16F2N2O2 — CID 66736727

IUPAC[(1S)-1-(3,5-difluoro-2-pyridinyl)-3,3-dimethylbutyl]carbamic acid
SMILESCC(C)(C)C[C@H](NC(=O)O)c1ncc(F)cc1F
InChIInChI=1S/C12H16F2N2O2/c1-12(2,3)5-9(16-11(17)18)10-8(14)4-7(13)6-15-10/h4,6,9,16H,5H2,1-3H3,(H,17,18)/t9-/m0/s1
InChIKeyNNVYQYBIUCXAEV-VIFPVBQESA-N
MW258.27 g/mol
LogP3.10
Rot. Bonds3

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

[(1S)-1-(3,5-difluoro-2-pyridinyl)-3,3-dimethylbutyl]carbamic acid (PubChem CID 66736727) has the molecular formula C12H16F2N2O2 and a molecular weight of 258.27 g/mol. Its IUPAC name is [(1S)-1-(3,5-difluoro-2-pyridinyl)-3,3-dimethylbutyl]carbamic acid.

Molecular Properties

Compound Name[(1S)-1-(3,5-difluoro-2-pyridinyl)-3,3-dimethylbutyl]carbamic acid
PubChem CID66736727
Molecular FormulaC12H16F2N2O2
Molecular Weight258.27 g/mol
Exact Mass258.12
IUPAC Name[(1S)-1-(3,5-difluoro-2-pyridinyl)-3,3-dimethylbutyl]carbamic acid
SMILESCC(C)(C)C[C@H](NC(=O)O)c1ncc(F)cc1F
InChIInChI=1S/C12H16F2N2O2/c1-12(2,3)5-9(16-11(17)18)10-8(14)4-7(13)6-15-10/h4,6,9,16H,5H2,1-3H3,(H,17,18)/t9-/m0/s1
InChIKeyNNVYQYBIUCXAEV-VIFPVBQESA-N
XLogP3.10
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(3,5-difluoro-2-pyridinyl)-3,3-dimethylbutyl]carbamic acid?
The IUPAC name of [(1S)-1-(3,5-difluoro-2-pyridinyl)-3,3-dimethylbutyl]carbamic acid (CID 66736727) is [(1S)-1-(3,5-difluoro-2-pyridinyl)-3,3-dimethylbutyl]carbamic acid.
What is the SMILES notation for [(1S)-1-(3,5-difluoro-2-pyridinyl)-3,3-dimethylbutyl]carbamic acid?
The canonical SMILES for [(1S)-1-(3,5-difluoro-2-pyridinyl)-3,3-dimethylbutyl]carbamic acid is CC(C)(C)C[C@H](NC(=O)O)c1ncc(F)cc1F.
What is the InChIKey of [(1S)-1-(3,5-difluoro-2-pyridinyl)-3,3-dimethylbutyl]carbamic acid?
The InChIKey is NNVYQYBIUCXAEV-VIFPVBQESA-N. The full InChI is InChI=1S/C12H16F2N2O2/c1-12(2,3)5-9(16-11(17)18)10-8(14)4-7(13)6-15-10/h4,6,9,16H,5H2,1-3H3,(H,17,18)/t9-/m0/s1.
What are the key properties of [(1S)-1-(3,5-difluoro-2-pyridinyl)-3,3-dimethylbutyl]carbamic acid?
[(1S)-1-(3,5-difluoro-2-pyridinyl)-3,3-dimethylbutyl]carbamic acid has a molecular weight of 258.27 g/mol, XLogP of 3.10, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(3,5-difluoro-2-pyridinyl)-3,3-dimethylbutyl]carbamic acid is sourced from PubChem (CID 66736727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).