(4Z)-3-fluoro-4-(2-methoxy-2-oxoethylidene)piperidine-1-carboxylic acid

C9H12FNO4 — CID 118385494

IUPAC(4Z)-3-fluoro-4-(2-methoxy-2-oxoethylidene)piperidine-1-carboxylic acid
SMILESCOC(=O)/C=C1/CCN(C(=O)O)CC1F
InChIInChI=1S/C9H12FNO4/c1-15-8(12)4-6-2-3-11(9(13)14)5-7(6)10/h4,7H,2-3,5H2,1H3,(H,13,14)/b6-4-
InChIKeyVHORGDJULFVTOJ-XQRVVYSFSA-N
MW217.20 g/mol
LogP0.81
Rot. Bonds1

About (4Z)-3-fluoro-4-(2-methoxy-2-oxoethylidene)piperidine-1-carboxylic acid

(4Z)-3-fluoro-4-(2-methoxy-2-oxoethylidene)piperidine-1-carboxylic acid (PubChem CID 118385494) has the molecular formula C9H12FNO4 and a molecular weight of 217.20 g/mol. Its IUPAC name is (4Z)-3-fluoro-4-(2-methoxy-2-oxoethylidene)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name(4Z)-3-fluoro-4-(2-methoxy-2-oxoethylidene)piperidine-1-carboxylic acid
PubChem CID118385494
Molecular FormulaC9H12FNO4
Molecular Weight217.20 g/mol
Exact Mass217.08
IUPAC Name(4Z)-3-fluoro-4-(2-methoxy-2-oxoethylidene)piperidine-1-carboxylic acid
SMILESCOC(=O)/C=C1/CCN(C(=O)O)CC1F
InChIInChI=1S/C9H12FNO4/c1-15-8(12)4-6-2-3-11(9(13)14)5-7(6)10/h4,7H,2-3,5H2,1H3,(H,13,14)/b6-4-
InChIKeyVHORGDJULFVTOJ-XQRVVYSFSA-N
XLogP0.81
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.20
LogP ≤ 50.81
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 (4Z)-3-fluoro-4-(2-methoxy-2-oxoethylidene)piperidine-1-carboxylic acid?
The IUPAC name of (4Z)-3-fluoro-4-(2-methoxy-2-oxoethylidene)piperidine-1-carboxylic acid (CID 118385494) is (4Z)-3-fluoro-4-(2-methoxy-2-oxoethylidene)piperidine-1-carboxylic acid.
What is the SMILES notation for (4Z)-3-fluoro-4-(2-methoxy-2-oxoethylidene)piperidine-1-carboxylic acid?
The canonical SMILES for (4Z)-3-fluoro-4-(2-methoxy-2-oxoethylidene)piperidine-1-carboxylic acid is COC(=O)/C=C1/CCN(C(=O)O)CC1F.
What is the InChIKey of (4Z)-3-fluoro-4-(2-methoxy-2-oxoethylidene)piperidine-1-carboxylic acid?
The InChIKey is VHORGDJULFVTOJ-XQRVVYSFSA-N. The full InChI is InChI=1S/C9H12FNO4/c1-15-8(12)4-6-2-3-11(9(13)14)5-7(6)10/h4,7H,2-3,5H2,1H3,(H,13,14)/b6-4-.
What are the key properties of (4Z)-3-fluoro-4-(2-methoxy-2-oxoethylidene)piperidine-1-carboxylic acid?
(4Z)-3-fluoro-4-(2-methoxy-2-oxoethylidene)piperidine-1-carboxylic acid has a molecular weight of 217.20 g/mol, XLogP of 0.81, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-3-fluoro-4-(2-methoxy-2-oxoethylidene)piperidine-1-carboxylic acid is sourced from PubChem (CID 118385494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).