(E)-5-piperidin-1-yl-3-(trifluoromethyl)pent-2-enoic acid

C11H16F3NO2 — CID 82534913

IUPAC(E)-5-piperidin-1-yl-3-(trifluoromethyl)pent-2-enoic acid
SMILESO=C(O)/C=C(\CCN1CCCCC1)C(F)(F)F
InChIInChI=1S/C11H16F3NO2/c12-11(13,14)9(8-10(16)17)4-7-15-5-2-1-3-6-15/h8H,1-7H2,(H,16,17)/b9-8+
InChIKeyNMSDBIVCJSGNGO-CMDGGOBGSA-N
MW251.25 g/mol
LogP2.44
Rot. Bonds4

About (E)-5-piperidin-1-yl-3-(trifluoromethyl)pent-2-enoic acid

(E)-5-piperidin-1-yl-3-(trifluoromethyl)pent-2-enoic acid (PubChem CID 82534913) has the molecular formula C11H16F3NO2 and a molecular weight of 251.25 g/mol. Its IUPAC name is (E)-5-piperidin-1-yl-3-(trifluoromethyl)pent-2-enoic acid.

Molecular Properties

Compound Name(E)-5-piperidin-1-yl-3-(trifluoromethyl)pent-2-enoic acid
PubChem CID82534913
Molecular FormulaC11H16F3NO2
Molecular Weight251.25 g/mol
Exact Mass251.11
IUPAC Name(E)-5-piperidin-1-yl-3-(trifluoromethyl)pent-2-enoic acid
SMILESO=C(O)/C=C(\CCN1CCCCC1)C(F)(F)F
InChIInChI=1S/C11H16F3NO2/c12-11(13,14)9(8-10(16)17)4-7-15-5-2-1-3-6-15/h8H,1-7H2,(H,16,17)/b9-8+
InChIKeyNMSDBIVCJSGNGO-CMDGGOBGSA-N
XLogP2.44
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.25
LogP ≤ 52.44
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

2-(1-Methylpiperidin-4-ylidene)acetic acid
CID 6484196
2-(1-Methylpiperidin-4-ylidene)acetic acid hydrochloride
CID 71758626
(E)-5-(2-fluoropiperidin-1-yl)pent-2-enoic acid
CID 68461369
5-(2-Fluoropiperidin-1-yl)pent-2-enoic acid
CID 68461371
(E)-5-(4-fluoropiperidin-1-yl)pent-2-enoic acid
CID 68462438
5-(4-Fluoropiperidin-1-yl)pent-2-enoic acid
CID 68462439
(E)-5-(3-fluoropiperidin-1-yl)pent-2-enoic acid
CID 68464760
5-(3-Fluoropiperidin-1-yl)pent-2-enoic acid
CID 68464762
2-[1-(2,2,2-Trifluoroacetyl)piperidin-4-ylidene]acetic acid
CID 87105161
(2Z)-2-[3,3-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-ylidene]acetic acid
CID 124107553
(2E)-2-[3,3-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-ylidene]acetic acid
CID 124121417
(E)-5-(4,4-difluoropiperidin-1-yl)pent-2-enoic acid
CID 129219831

Frequently Asked Questions

What is the IUPAC name of (E)-5-piperidin-1-yl-3-(trifluoromethyl)pent-2-enoic acid?
The IUPAC name of (E)-5-piperidin-1-yl-3-(trifluoromethyl)pent-2-enoic acid (CID 82534913) is (E)-5-piperidin-1-yl-3-(trifluoromethyl)pent-2-enoic acid.
What is the SMILES notation for (E)-5-piperidin-1-yl-3-(trifluoromethyl)pent-2-enoic acid?
The canonical SMILES for (E)-5-piperidin-1-yl-3-(trifluoromethyl)pent-2-enoic acid is O=C(O)/C=C(\CCN1CCCCC1)C(F)(F)F.
What is the InChIKey of (E)-5-piperidin-1-yl-3-(trifluoromethyl)pent-2-enoic acid?
The InChIKey is NMSDBIVCJSGNGO-CMDGGOBGSA-N. The full InChI is InChI=1S/C11H16F3NO2/c12-11(13,14)9(8-10(16)17)4-7-15-5-2-1-3-6-15/h8H,1-7H2,(H,16,17)/b9-8+.
What are the key properties of (E)-5-piperidin-1-yl-3-(trifluoromethyl)pent-2-enoic acid?
(E)-5-piperidin-1-yl-3-(trifluoromethyl)pent-2-enoic acid has a molecular weight of 251.25 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-piperidin-1-yl-3-(trifluoromethyl)pent-2-enoic acid is sourced from PubChem (CID 82534913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).