3-(1,1-difluoroprop-2-enyl)-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]piperidine-3-carboxylic acid

C14H23F2NO4 — CID 129267533

IUPAC3-(1,1-difluoroprop-2-enyl)-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]piperidine-3-carboxylic acid
SMILESC=CC(F)(F)C1(C(=O)O)CCCN(C(O)OC(C)(C)C)C1
InChIInChI=1S/C14H23F2NO4/c1-5-14(15,16)13(10(18)19)7-6-8-17(9-13)11(20)21-12(2,3)4/h5,11,20H,1,6-9H2,2-4H3,(H,18,19)
InChIKeyBAWWPSAWZBXBKH-UHFFFAOYSA-N
MW307.34 g/mol
LogP2.07
Rot. Bonds5

About 3-(1,1-difluoroprop-2-enyl)-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]piperidine-3-carboxylic acid

3-(1,1-difluoroprop-2-enyl)-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]piperidine-3-carboxylic acid (PubChem CID 129267533) has the molecular formula C14H23F2NO4 and a molecular weight of 307.34 g/mol. Its IUPAC name is 3-(1,1-difluoroprop-2-enyl)-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name3-(1,1-difluoroprop-2-enyl)-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]piperidine-3-carboxylic acid
PubChem CID129267533
Molecular FormulaC14H23F2NO4
Molecular Weight307.34 g/mol
Exact Mass307.16
IUPAC Name3-(1,1-difluoroprop-2-enyl)-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]piperidine-3-carboxylic acid
SMILESC=CC(F)(F)C1(C(=O)O)CCCN(C(O)OC(C)(C)C)C1
InChIInChI=1S/C14H23F2NO4/c1-5-14(15,16)13(10(18)19)7-6-8-17(9-13)11(20)21-12(2,3)4/h5,11,20H,1,6-9H2,2-4H3,(H,18,19)
InChIKeyBAWWPSAWZBXBKH-UHFFFAOYSA-N
XLogP2.07
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.34
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1,1-difluoroprop-2-enyl)-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]piperidine-3-carboxylic acid?
The IUPAC name of 3-(1,1-difluoroprop-2-enyl)-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]piperidine-3-carboxylic acid (CID 129267533) is 3-(1,1-difluoroprop-2-enyl)-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 3-(1,1-difluoroprop-2-enyl)-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]piperidine-3-carboxylic acid?
The canonical SMILES for 3-(1,1-difluoroprop-2-enyl)-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]piperidine-3-carboxylic acid is C=CC(F)(F)C1(C(=O)O)CCCN(C(O)OC(C)(C)C)C1.
What is the InChIKey of 3-(1,1-difluoroprop-2-enyl)-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]piperidine-3-carboxylic acid?
The InChIKey is BAWWPSAWZBXBKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23F2NO4/c1-5-14(15,16)13(10(18)19)7-6-8-17(9-13)11(20)21-12(2,3)4/h5,11,20H,1,6-9H2,2-4H3,(H,18,19).
What are the key properties of 3-(1,1-difluoroprop-2-enyl)-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]piperidine-3-carboxylic acid?
3-(1,1-difluoroprop-2-enyl)-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]piperidine-3-carboxylic acid has a molecular weight of 307.34 g/mol, XLogP of 2.07, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-difluoroprop-2-enyl)-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 129267533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).