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

C11H14FNO3 — CID 178188993

IUPAC(2Z)-2-(8-acetyl-2-fluoro-8-azabicyclo[3.2.1]octan-3-ylidene)acetic acid
SMILESCC(=O)N1C2CCC1C(F)/C(=C\C(=O)O)C2
InChIInChI=1S/C11H14FNO3/c1-6(14)13-8-2-3-9(13)11(12)7(4-8)5-10(15)16/h5,8-9,11H,2-4H2,1H3,(H,15,16)/b7-5-
InChIKeyDKLORZVXUPBOHT-ALCCZGGFSA-N
MW227.23 g/mol
LogP1.12
Rot. Bonds1

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

(2Z)-2-(8-acetyl-2-fluoro-8-azabicyclo[3.2.1]octan-3-ylidene)acetic acid (PubChem CID 178188993) has the molecular formula C11H14FNO3 and a molecular weight of 227.23 g/mol. Its IUPAC name is (2Z)-2-(8-acetyl-2-fluoro-8-azabicyclo[3.2.1]octan-3-ylidene)acetic acid.

Molecular Properties

Compound Name(2Z)-2-(8-acetyl-2-fluoro-8-azabicyclo[3.2.1]octan-3-ylidene)acetic acid
PubChem CID178188993
Molecular FormulaC11H14FNO3
Molecular Weight227.23 g/mol
Exact Mass227.10
IUPAC Name(2Z)-2-(8-acetyl-2-fluoro-8-azabicyclo[3.2.1]octan-3-ylidene)acetic acid
SMILESCC(=O)N1C2CCC1C(F)/C(=C\C(=O)O)C2
InChIInChI=1S/C11H14FNO3/c1-6(14)13-8-2-3-9(13)11(12)7(4-8)5-10(15)16/h5,8-9,11H,2-4H2,1H3,(H,15,16)/b7-5-
InChIKeyDKLORZVXUPBOHT-ALCCZGGFSA-N
XLogP1.12
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.23
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 (2Z)-2-(8-acetyl-2-fluoro-8-azabicyclo[3.2.1]octan-3-ylidene)acetic acid?
The IUPAC name of (2Z)-2-(8-acetyl-2-fluoro-8-azabicyclo[3.2.1]octan-3-ylidene)acetic acid (CID 178188993) is (2Z)-2-(8-acetyl-2-fluoro-8-azabicyclo[3.2.1]octan-3-ylidene)acetic acid.
What is the SMILES notation for (2Z)-2-(8-acetyl-2-fluoro-8-azabicyclo[3.2.1]octan-3-ylidene)acetic acid?
The canonical SMILES for (2Z)-2-(8-acetyl-2-fluoro-8-azabicyclo[3.2.1]octan-3-ylidene)acetic acid is CC(=O)N1C2CCC1C(F)/C(=C\C(=O)O)C2.
What is the InChIKey of (2Z)-2-(8-acetyl-2-fluoro-8-azabicyclo[3.2.1]octan-3-ylidene)acetic acid?
The InChIKey is DKLORZVXUPBOHT-ALCCZGGFSA-N. The full InChI is InChI=1S/C11H14FNO3/c1-6(14)13-8-2-3-9(13)11(12)7(4-8)5-10(15)16/h5,8-9,11H,2-4H2,1H3,(H,15,16)/b7-5-.
What are the key properties of (2Z)-2-(8-acetyl-2-fluoro-8-azabicyclo[3.2.1]octan-3-ylidene)acetic acid?
(2Z)-2-(8-acetyl-2-fluoro-8-azabicyclo[3.2.1]octan-3-ylidene)acetic acid has a molecular weight of 227.23 g/mol, XLogP of 1.12, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-(8-acetyl-2-fluoro-8-azabicyclo[3.2.1]octan-3-ylidene)acetic acid is sourced from PubChem (CID 178188993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).