(E)-3-(1-ethyl-5-fluoropiperidin-2-yl)prop-2-enoic acid

C10H16FNO2 — CID 154964367

IUPAC(E)-3-(1-ethyl-5-fluoropiperidin-2-yl)prop-2-enoic acid
SMILESCCN1CC(F)CCC1/C=C/C(=O)O
InChIInChI=1S/C10H16FNO2/c1-2-12-7-8(11)3-4-9(12)5-6-10(13)14/h5-6,8-9H,2-4,7H2,1H3,(H,13,14)/b6-5+
InChIKeyZQSAWZYIQKABDQ-AATRIKPKSA-N
MW201.24 g/mol
LogP1.45
Rot. Bonds3

About (E)-3-(1-ethyl-5-fluoropiperidin-2-yl)prop-2-enoic acid

(E)-3-(1-ethyl-5-fluoropiperidin-2-yl)prop-2-enoic acid (PubChem CID 154964367) has the molecular formula C10H16FNO2 and a molecular weight of 201.24 g/mol. Its IUPAC name is (E)-3-(1-ethyl-5-fluoropiperidin-2-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(1-ethyl-5-fluoropiperidin-2-yl)prop-2-enoic acid
PubChem CID154964367
Molecular FormulaC10H16FNO2
Molecular Weight201.24 g/mol
Exact Mass201.12
IUPAC Name(E)-3-(1-ethyl-5-fluoropiperidin-2-yl)prop-2-enoic acid
SMILESCCN1CC(F)CCC1/C=C/C(=O)O
InChIInChI=1S/C10H16FNO2/c1-2-12-7-8(11)3-4-9(12)5-6-10(13)14/h5-6,8-9H,2-4,7H2,1H3,(H,13,14)/b6-5+
InChIKeyZQSAWZYIQKABDQ-AATRIKPKSA-N
XLogP1.45
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.24
LogP ≤ 51.45
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-ethyl-5-fluoropiperidin-2-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(1-ethyl-5-fluoropiperidin-2-yl)prop-2-enoic acid (CID 154964367) is (E)-3-(1-ethyl-5-fluoropiperidin-2-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(1-ethyl-5-fluoropiperidin-2-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(1-ethyl-5-fluoropiperidin-2-yl)prop-2-enoic acid is CCN1CC(F)CCC1/C=C/C(=O)O.
What is the InChIKey of (E)-3-(1-ethyl-5-fluoropiperidin-2-yl)prop-2-enoic acid?
The InChIKey is ZQSAWZYIQKABDQ-AATRIKPKSA-N. The full InChI is InChI=1S/C10H16FNO2/c1-2-12-7-8(11)3-4-9(12)5-6-10(13)14/h5-6,8-9H,2-4,7H2,1H3,(H,13,14)/b6-5+.
What are the key properties of (E)-3-(1-ethyl-5-fluoropiperidin-2-yl)prop-2-enoic acid?
(E)-3-(1-ethyl-5-fluoropiperidin-2-yl)prop-2-enoic acid has a molecular weight of 201.24 g/mol, XLogP of 1.45, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-ethyl-5-fluoropiperidin-2-yl)prop-2-enoic acid is sourced from PubChem (CID 154964367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).