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

C15H23F2NO4 — CID 129267861

IUPAC(3S)-3-(1,1-difluoroprop-2-enyl)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidine-3-carboxylic acid
SMILESC=CC(F)(F)[C@@]1(C(=O)O)CCCN(CC(=O)OC(C)(C)C)C1
InChIInChI=1S/C15H23F2NO4/c1-5-15(16,17)14(12(20)21)7-6-8-18(10-14)9-11(19)22-13(2,3)4/h5H,1,6-10H2,2-4H3,(H,20,21)/t14-/m0/s1
InChIKeySXTXGXYFWZFQPS-AWEZNQCLSA-N
MW319.35 g/mol
LogP2.32
Rot. Bonds5

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

(3S)-3-(1,1-difluoroprop-2-enyl)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidine-3-carboxylic acid (PubChem CID 129267861) has the molecular formula C15H23F2NO4 and a molecular weight of 319.35 g/mol. Its IUPAC name is (3S)-3-(1,1-difluoroprop-2-enyl)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-(1,1-difluoroprop-2-enyl)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidine-3-carboxylic acid
PubChem CID129267861
Molecular FormulaC15H23F2NO4
Molecular Weight319.35 g/mol
Exact Mass319.16
IUPAC Name(3S)-3-(1,1-difluoroprop-2-enyl)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidine-3-carboxylic acid
SMILESC=CC(F)(F)[C@@]1(C(=O)O)CCCN(CC(=O)OC(C)(C)C)C1
InChIInChI=1S/C15H23F2NO4/c1-5-15(16,17)14(12(20)21)7-6-8-18(10-14)9-11(19)22-13(2,3)4/h5H,1,6-10H2,2-4H3,(H,20,21)/t14-/m0/s1
InChIKeySXTXGXYFWZFQPS-AWEZNQCLSA-N
XLogP2.32
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.35
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(1,1-difluoroprop-2-enyl)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidine-3-carboxylic acid?
The IUPAC name of (3S)-3-(1,1-difluoroprop-2-enyl)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidine-3-carboxylic acid (CID 129267861) is (3S)-3-(1,1-difluoroprop-2-enyl)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-3-(1,1-difluoroprop-2-enyl)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-3-(1,1-difluoroprop-2-enyl)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidine-3-carboxylic acid is C=CC(F)(F)[C@@]1(C(=O)O)CCCN(CC(=O)OC(C)(C)C)C1.
What is the InChIKey of (3S)-3-(1,1-difluoroprop-2-enyl)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidine-3-carboxylic acid?
The InChIKey is SXTXGXYFWZFQPS-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H23F2NO4/c1-5-15(16,17)14(12(20)21)7-6-8-18(10-14)9-11(19)22-13(2,3)4/h5H,1,6-10H2,2-4H3,(H,20,21)/t14-/m0/s1.
What are the key properties of (3S)-3-(1,1-difluoroprop-2-enyl)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidine-3-carboxylic acid?
(3S)-3-(1,1-difluoroprop-2-enyl)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidine-3-carboxylic acid has a molecular weight of 319.35 g/mol, XLogP of 2.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(1,1-difluoroprop-2-enyl)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 129267861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).