(E)-5-(2,3-difluoropiperidin-1-yl)pent-2-enoic acid

C10H15F2NO2 — CID 175260140

IUPAC(E)-5-(2,3-difluoropiperidin-1-yl)pent-2-enoic acid
SMILESO=C(O)/C=C/CCN1CCCC(F)C1F
InChIInChI=1S/C10H15F2NO2/c11-8-4-3-7-13(10(8)12)6-2-1-5-9(14)15/h1,5,8,10H,2-4,6-7H2,(H,14,15)/b5-1+
InChIKeyXHSIPUNSIJOYHX-ORCRQEGFSA-N
MW219.23 g/mol
LogP1.75
Rot. Bonds4

About (E)-5-(2,3-difluoropiperidin-1-yl)pent-2-enoic acid

(E)-5-(2,3-difluoropiperidin-1-yl)pent-2-enoic acid (PubChem CID 175260140) has the molecular formula C10H15F2NO2 and a molecular weight of 219.23 g/mol. Its IUPAC name is (E)-5-(2,3-difluoropiperidin-1-yl)pent-2-enoic acid.

Molecular Properties

Compound Name(E)-5-(2,3-difluoropiperidin-1-yl)pent-2-enoic acid
PubChem CID175260140
Molecular FormulaC10H15F2NO2
Molecular Weight219.23 g/mol
Exact Mass219.11
IUPAC Name(E)-5-(2,3-difluoropiperidin-1-yl)pent-2-enoic acid
SMILESO=C(O)/C=C/CCN1CCCC(F)C1F
InChIInChI=1S/C10H15F2NO2/c11-8-4-3-7-13(10(8)12)6-2-1-5-9(14)15/h1,5,8,10H,2-4,6-7H2,(H,14,15)/b5-1+
InChIKeyXHSIPUNSIJOYHX-ORCRQEGFSA-N
XLogP1.75
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.23
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

4-(2-ethylpyrrolidin-1-yl)but-2-enoic acid
CID 76940947
tert-butyl 3-amino-5-(2,3-difluoropiperidin-1-yl)pentanoate
CID 129204676
5-cyclopropylpent-2-enoic acid
CID 150153050
(E)-4-(3-fluoropyrrolidin-1-yl)but-2-enoic acid
CID 130283749
cyclopentane;(E)-hept-2-enoic acid
CID 66887361
6-(oxiran-2-yl)hex-2-enoic acid
CID 173009974
(E)-3-[1-(2-methoxyethyl)pyrrolidin-2-yl]prop-2-enoic acid
CID 174201618
(E)-3-(2-chloro-6-fluorocyclohexyl)prop-2-enoic acid
CID 44557970
(E)-4-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)but-2-enoic acid
CID 79937996
(E)-hex-2-enoic acid
CID 5282707
(E)-4-(3-fluoroazetidin-1-yl)but-2-enoic acid;hydrochloride
CID 146047965
4-(3-ethylpiperidin-1-yl)but-2-enoic acid
CID 76940723

Frequently Asked Questions

What is the IUPAC name of (E)-5-(2,3-difluoropiperidin-1-yl)pent-2-enoic acid?
The IUPAC name of (E)-5-(2,3-difluoropiperidin-1-yl)pent-2-enoic acid (CID 175260140) is (E)-5-(2,3-difluoropiperidin-1-yl)pent-2-enoic acid.
What is the SMILES notation for (E)-5-(2,3-difluoropiperidin-1-yl)pent-2-enoic acid?
The canonical SMILES for (E)-5-(2,3-difluoropiperidin-1-yl)pent-2-enoic acid is O=C(O)/C=C/CCN1CCCC(F)C1F.
What is the InChIKey of (E)-5-(2,3-difluoropiperidin-1-yl)pent-2-enoic acid?
The InChIKey is XHSIPUNSIJOYHX-ORCRQEGFSA-N. The full InChI is InChI=1S/C10H15F2NO2/c11-8-4-3-7-13(10(8)12)6-2-1-5-9(14)15/h1,5,8,10H,2-4,6-7H2,(H,14,15)/b5-1+.
What are the key properties of (E)-5-(2,3-difluoropiperidin-1-yl)pent-2-enoic acid?
(E)-5-(2,3-difluoropiperidin-1-yl)pent-2-enoic acid has a molecular weight of 219.23 g/mol, XLogP of 1.75, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-(2,3-difluoropiperidin-1-yl)pent-2-enoic acid is sourced from PubChem (CID 175260140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).