(E)-3-[5,5-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]prop-2-enoic acid

C13H19F2NO4 — CID 138731987

IUPAC(E)-3-[5,5-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]prop-2-enoic acid
SMILESCC(C)(C)OC(=O)N1CC(/C=C/C(=O)O)CC(F)(F)C1
InChIInChI=1S/C13H19F2NO4/c1-12(2,3)20-11(19)16-7-9(4-5-10(17)18)6-13(14,15)8-16/h4-5,9H,6-8H2,1-3H3,(H,17,18)/b5-4+
InChIKeyIJZIQLGQONXXKH-SNAWJCMRSA-N
MW291.29 g/mol
LogP2.52
Rot. Bonds2

About (E)-3-[5,5-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]prop-2-enoic acid

(E)-3-[5,5-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]prop-2-enoic acid (PubChem CID 138731987) has the molecular formula C13H19F2NO4 and a molecular weight of 291.29 g/mol. Its IUPAC name is (E)-3-[5,5-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5,5-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]prop-2-enoic acid
PubChem CID138731987
Molecular FormulaC13H19F2NO4
Molecular Weight291.29 g/mol
Exact Mass291.13
IUPAC Name(E)-3-[5,5-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]prop-2-enoic acid
SMILESCC(C)(C)OC(=O)N1CC(/C=C/C(=O)O)CC(F)(F)C1
InChIInChI=1S/C13H19F2NO4/c1-12(2,3)20-11(19)16-7-9(4-5-10(17)18)6-13(14,15)8-16/h4-5,9H,6-8H2,1-3H3,(H,17,18)/b5-4+
InChIKeyIJZIQLGQONXXKH-SNAWJCMRSA-N
XLogP2.52
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.29
LogP ≤ 52.52
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 (E)-3-[5,5-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5,5-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]prop-2-enoic acid (CID 138731987) is (E)-3-[5,5-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5,5-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5,5-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]prop-2-enoic acid is CC(C)(C)OC(=O)N1CC(/C=C/C(=O)O)CC(F)(F)C1.
What is the InChIKey of (E)-3-[5,5-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]prop-2-enoic acid?
The InChIKey is IJZIQLGQONXXKH-SNAWJCMRSA-N. The full InChI is InChI=1S/C13H19F2NO4/c1-12(2,3)20-11(19)16-7-9(4-5-10(17)18)6-13(14,15)8-16/h4-5,9H,6-8H2,1-3H3,(H,17,18)/b5-4+.
What are the key properties of (E)-3-[5,5-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]prop-2-enoic acid?
(E)-3-[5,5-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]prop-2-enoic acid has a molecular weight of 291.29 g/mol, XLogP of 2.52, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5,5-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]prop-2-enoic acid is sourced from PubChem (CID 138731987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).