2-[2-fluoro-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octan-3-ylidene]acetic acid

C14H20FNO4 — CID 171148325

IUPAC2-[2-fluoro-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octan-3-ylidene]acetic acid
SMILESCC(C)(C)OC(=O)N1C2CCC1C(F)C(=CC(=O)O)C2
InChIInChI=1S/C14H20FNO4/c1-14(2,3)20-13(19)16-9-4-5-10(16)12(15)8(6-9)7-11(17)18/h7,9-10,12H,4-6H2,1-3H3,(H,17,18)
InChIKeyVYJXRLGFHGFCBD-UHFFFAOYSA-N
MW285.31 g/mol
LogP2.51
Rot. Bonds1

About 2-[2-fluoro-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octan-3-ylidene]acetic acid

2-[2-fluoro-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octan-3-ylidene]acetic acid (PubChem CID 171148325) has the molecular formula C14H20FNO4 and a molecular weight of 285.31 g/mol. Its IUPAC name is 2-[2-fluoro-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octan-3-ylidene]acetic acid.

Molecular Properties

Compound Name2-[2-fluoro-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octan-3-ylidene]acetic acid
PubChem CID171148325
Molecular FormulaC14H20FNO4
Molecular Weight285.31 g/mol
Exact Mass285.14
IUPAC Name2-[2-fluoro-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octan-3-ylidene]acetic acid
SMILESCC(C)(C)OC(=O)N1C2CCC1C(F)C(=CC(=O)O)C2
InChIInChI=1S/C14H20FNO4/c1-14(2,3)20-13(19)16-9-4-5-10(16)12(15)8(6-9)7-11(17)18/h7,9-10,12H,4-6H2,1-3H3,(H,17,18)
InChIKeyVYJXRLGFHGFCBD-UHFFFAOYSA-N
XLogP2.51
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.31
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octan-3-ylidene]acetic acid?
The IUPAC name of 2-[2-fluoro-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octan-3-ylidene]acetic acid (CID 171148325) is 2-[2-fluoro-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octan-3-ylidene]acetic acid.
What is the SMILES notation for 2-[2-fluoro-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octan-3-ylidene]acetic acid?
The canonical SMILES for 2-[2-fluoro-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octan-3-ylidene]acetic acid is CC(C)(C)OC(=O)N1C2CCC1C(F)C(=CC(=O)O)C2.
What is the InChIKey of 2-[2-fluoro-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octan-3-ylidene]acetic acid?
The InChIKey is VYJXRLGFHGFCBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FNO4/c1-14(2,3)20-13(19)16-9-4-5-10(16)12(15)8(6-9)7-11(17)18/h7,9-10,12H,4-6H2,1-3H3,(H,17,18).
What are the key properties of 2-[2-fluoro-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octan-3-ylidene]acetic acid?
2-[2-fluoro-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octan-3-ylidene]acetic acid has a molecular weight of 285.31 g/mol, XLogP of 2.51, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octan-3-ylidene]acetic acid is sourced from PubChem (CID 171148325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).