(E)-3-(3,3-difluoro-1-propan-2-ylpiperidin-4-yl)prop-2-enoic acid

C11H17F2NO2 — CID 153412174

IUPAC(E)-3-(3,3-difluoro-1-propan-2-ylpiperidin-4-yl)prop-2-enoic acid
SMILESCC(C)N1CCC(/C=C/C(=O)O)C(F)(F)C1
InChIInChI=1S/C11H17F2NO2/c1-8(2)14-6-5-9(3-4-10(15)16)11(12,13)7-14/h3-4,8-9H,5-7H2,1-2H3,(H,15,16)/b4-3+
InChIKeyBCSKGTPEVFCKEK-ONEGZZNKSA-N
MW233.26 g/mol
LogP1.99
Rot. Bonds3

About (E)-3-(3,3-difluoro-1-propan-2-ylpiperidin-4-yl)prop-2-enoic acid

(E)-3-(3,3-difluoro-1-propan-2-ylpiperidin-4-yl)prop-2-enoic acid (PubChem CID 153412174) has the molecular formula C11H17F2NO2 and a molecular weight of 233.26 g/mol. Its IUPAC name is (E)-3-(3,3-difluoro-1-propan-2-ylpiperidin-4-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(3,3-difluoro-1-propan-2-ylpiperidin-4-yl)prop-2-enoic acid
PubChem CID153412174
Molecular FormulaC11H17F2NO2
Molecular Weight233.26 g/mol
Exact Mass233.12
IUPAC Name(E)-3-(3,3-difluoro-1-propan-2-ylpiperidin-4-yl)prop-2-enoic acid
SMILESCC(C)N1CCC(/C=C/C(=O)O)C(F)(F)C1
InChIInChI=1S/C11H17F2NO2/c1-8(2)14-6-5-9(3-4-10(15)16)11(12,13)7-14/h3-4,8-9H,5-7H2,1-2H3,(H,15,16)/b4-3+
InChIKeyBCSKGTPEVFCKEK-ONEGZZNKSA-N
XLogP1.99
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.26
LogP ≤ 51.99
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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Related Compounds

(Z)-2-fluoro-3-(1-methylpiperidin-3-yl)prop-2-enoic acid
CID 115017252
(E)-5-(4,4-difluoropiperidin-1-yl)pent-2-enoic acid
CID 129219831
(E)-5-(3,3-difluoropiperidin-1-yl)pent-2-enoic acid
CID 129219838
(E)-5-(2,2-difluoropiperidin-1-yl)pent-2-enoic acid
CID 129219878
(E)-3-(5,5-difluoro-1-methylpiperidin-3-yl)prop-2-enoic acid
CID 134533989
(E)-3-(5-fluoro-1-propan-2-ylpiperidin-2-yl)prop-2-enoic acid
CID 134534005
(E)-3-(3,3-difluoro-1-methylpiperidin-4-yl)prop-2-enoic acid
CID 134534023
(E)-3-(3-fluoro-1-methylpiperidin-4-yl)prop-2-enoic acid
CID 134534025
(E)-3-(5-fluoro-1-propan-2-ylpiperidin-3-yl)prop-2-enoic acid
CID 139341635
(E)-3-(1-tert-butyl-5,5-difluoropiperidin-3-yl)-2-methylprop-2-enoic acid
CID 139341809
(E)-3-(5,5-difluoro-1-propan-2-ylpiperidin-2-yl)prop-2-enoic acid
CID 139341851
(2E,4Z)-6-(1-ethylpiperidin-4-yl)-2-[(Z)-prop-1-enyl]-4-(trifluoromethyl)hexa-2,4-dienoic acid
CID 144764379

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,3-difluoro-1-propan-2-ylpiperidin-4-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(3,3-difluoro-1-propan-2-ylpiperidin-4-yl)prop-2-enoic acid (CID 153412174) is (E)-3-(3,3-difluoro-1-propan-2-ylpiperidin-4-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(3,3-difluoro-1-propan-2-ylpiperidin-4-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(3,3-difluoro-1-propan-2-ylpiperidin-4-yl)prop-2-enoic acid is CC(C)N1CCC(/C=C/C(=O)O)C(F)(F)C1.
What is the InChIKey of (E)-3-(3,3-difluoro-1-propan-2-ylpiperidin-4-yl)prop-2-enoic acid?
The InChIKey is BCSKGTPEVFCKEK-ONEGZZNKSA-N. The full InChI is InChI=1S/C11H17F2NO2/c1-8(2)14-6-5-9(3-4-10(15)16)11(12,13)7-14/h3-4,8-9H,5-7H2,1-2H3,(H,15,16)/b4-3+.
What are the key properties of (E)-3-(3,3-difluoro-1-propan-2-ylpiperidin-4-yl)prop-2-enoic acid?
(E)-3-(3,3-difluoro-1-propan-2-ylpiperidin-4-yl)prop-2-enoic acid has a molecular weight of 233.26 g/mol, XLogP of 1.99, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,3-difluoro-1-propan-2-ylpiperidin-4-yl)prop-2-enoic acid is sourced from PubChem (CID 153412174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).