(E)-3-(1-tert-butyl-3,3-difluoropiperidin-4-yl)prop-2-enoic acid

C12H19F2NO2 — CID 162475422

IUPAC(E)-3-(1-tert-butyl-3,3-difluoropiperidin-4-yl)prop-2-enoic acid
SMILESCC(C)(C)N1CCC(/C=C/C(=O)O)C(F)(F)C1
InChIInChI=1S/C12H19F2NO2/c1-11(2,3)15-7-6-9(4-5-10(16)17)12(13,14)8-15/h4-5,9H,6-8H2,1-3H3,(H,16,17)/b5-4+
InChIKeyFATXNDQNOCLVOD-SNAWJCMRSA-N
MW247.28 g/mol
LogP2.38
Rot. Bonds2

About (E)-3-(1-tert-butyl-3,3-difluoropiperidin-4-yl)prop-2-enoic acid

(E)-3-(1-tert-butyl-3,3-difluoropiperidin-4-yl)prop-2-enoic acid (PubChem CID 162475422) has the molecular formula C12H19F2NO2 and a molecular weight of 247.28 g/mol. Its IUPAC name is (E)-3-(1-tert-butyl-3,3-difluoropiperidin-4-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(1-tert-butyl-3,3-difluoropiperidin-4-yl)prop-2-enoic acid
PubChem CID162475422
Molecular FormulaC12H19F2NO2
Molecular Weight247.28 g/mol
Exact Mass247.14
IUPAC Name(E)-3-(1-tert-butyl-3,3-difluoropiperidin-4-yl)prop-2-enoic acid
SMILESCC(C)(C)N1CCC(/C=C/C(=O)O)C(F)(F)C1
InChIInChI=1S/C12H19F2NO2/c1-11(2,3)15-7-6-9(4-5-10(16)17)12(13,14)8-15/h4-5,9H,6-8H2,1-3H3,(H,16,17)/b5-4+
InChIKeyFATXNDQNOCLVOD-SNAWJCMRSA-N
XLogP2.38
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.28
LogP ≤ 52.38
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 (E)-3-(1-tert-butyl-3,3-difluoropiperidin-4-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(1-tert-butyl-3,3-difluoropiperidin-4-yl)prop-2-enoic acid (CID 162475422) is (E)-3-(1-tert-butyl-3,3-difluoropiperidin-4-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(1-tert-butyl-3,3-difluoropiperidin-4-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(1-tert-butyl-3,3-difluoropiperidin-4-yl)prop-2-enoic acid is CC(C)(C)N1CCC(/C=C/C(=O)O)C(F)(F)C1.
What is the InChIKey of (E)-3-(1-tert-butyl-3,3-difluoropiperidin-4-yl)prop-2-enoic acid?
The InChIKey is FATXNDQNOCLVOD-SNAWJCMRSA-N. The full InChI is InChI=1S/C12H19F2NO2/c1-11(2,3)15-7-6-9(4-5-10(16)17)12(13,14)8-15/h4-5,9H,6-8H2,1-3H3,(H,16,17)/b5-4+.
What are the key properties of (E)-3-(1-tert-butyl-3,3-difluoropiperidin-4-yl)prop-2-enoic acid?
(E)-3-(1-tert-butyl-3,3-difluoropiperidin-4-yl)prop-2-enoic acid has a molecular weight of 247.28 g/mol, XLogP of 2.38, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-tert-butyl-3,3-difluoropiperidin-4-yl)prop-2-enoic acid is sourced from PubChem (CID 162475422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).