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

C14H20FNO4 — CID 146050110

IUPAC(2Z)-2-[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(=C\C(=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)/b8-7-
InChIKeyVYJXRLGFHGFCBD-FPLPWBNLSA-N
MW285.31 g/mol
LogP2.51
Rot. Bonds1

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

(2Z)-2-[2-fluoro-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octan-3-ylidene]acetic acid (PubChem CID 146050110) has the molecular formula C14H20FNO4 and a molecular weight of 285.31 g/mol. Its IUPAC name is (2Z)-2-[2-fluoro-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octan-3-ylidene]acetic acid.

Molecular Properties

Compound Name(2Z)-2-[2-fluoro-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octan-3-ylidene]acetic acid
PubChem CID146050110
Molecular FormulaC14H20FNO4
Molecular Weight285.31 g/mol
Exact Mass285.14
IUPAC Name(2Z)-2-[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(=C\C(=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)/b8-7-
InChIKeyVYJXRLGFHGFCBD-FPLPWBNLSA-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'}

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

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Launch Full Analysis

Related Compounds

tert-butyl (1S,2S,3R,5R)-2-fluoro-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 97290213
tert-butyl (1R,2R,5R)-2-amino-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 112756703
tert-butyl (1R,5S)-3-methylidene-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 97267889
tert-butyl (1S,2R,5S)-2-acetyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 10682308
tert-butyl 6-(hydroxymethylidene)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 70031713
tert-butyl (2R,3R)-3-(cyclopropylamino)-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 166580762
tert-butyl 2-ethyl-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 90442482
tert-butyl 8-azabicyclo[3.2.1]octane-8-carboxylate
CID 69350476
8-O-tert-butyl 2-O-ethyl 3-oxo-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate
CID 155921106
tert-butyl (2R)-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]pyrrolidine-1-carboxylate
CID 101323143
tert-butyl 2-methyl-5-azabicyclo[2.1.1]hexane-5-carboxylate
CID 166076980
ditert-butyl (3aR,7aR)-3a,4,5,6,7,7a-hexahydro-2H-benzimidazole-1,3-dicarboxylate
CID 15357285

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[2-fluoro-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octan-3-ylidene]acetic acid?
The IUPAC name of (2Z)-2-[2-fluoro-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octan-3-ylidene]acetic acid (CID 146050110) is (2Z)-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 (2Z)-2-[2-fluoro-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octan-3-ylidene]acetic acid?
The canonical SMILES for (2Z)-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(=C\C(=O)O)C2.
What is the InChIKey of (2Z)-2-[2-fluoro-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octan-3-ylidene]acetic acid?
The InChIKey is VYJXRLGFHGFCBD-FPLPWBNLSA-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)/b8-7-.
What are the key properties of (2Z)-2-[2-fluoro-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octan-3-ylidene]acetic acid?
(2Z)-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 (2Z)-2-[2-fluoro-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octan-3-ylidene]acetic acid is sourced from PubChem (CID 146050110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).