(E)-3-(1-methylpiperidin-4-yl)prop-2-enoic acid

C9H15NO2 — CID 20694732

IUPAC(E)-3-(1-methylpiperidin-4-yl)prop-2-enoic acid
SMILESCN1CCC(/C=C/C(=O)O)CC1
InChIInChI=1S/C9H15NO2/c1-10-6-4-8(5-7-10)2-3-9(11)12/h2-3,8H,4-7H2,1H3,(H,11,12)/b3-2+
InChIKeyNCUPEVINBPLGHG-NSCUHMNNSA-N
MW169.22 g/mol
LogP0.97
Rot. Bonds2

About (E)-3-(1-methylpiperidin-4-yl)prop-2-enoic acid

(E)-3-(1-methylpiperidin-4-yl)prop-2-enoic acid (PubChem CID 20694732) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is (E)-3-(1-methylpiperidin-4-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(1-methylpiperidin-4-yl)prop-2-enoic acid
PubChem CID20694732
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Name(E)-3-(1-methylpiperidin-4-yl)prop-2-enoic acid
SMILESCN1CCC(/C=C/C(=O)O)CC1
InChIInChI=1S/C9H15NO2/c1-10-6-4-8(5-7-10)2-3-9(11)12/h2-3,8H,4-7H2,1H3,(H,11,12)/b3-2+
InChIKeyNCUPEVINBPLGHG-NSCUHMNNSA-N
XLogP0.97
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 50.97
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
(2E)-3-(piperidin-4-yl)prop-2-enoic acid
CID 10057737
2-(1-Methylpiperidin-4-ylidene)acetic acid hydrochloride
CID 71758626
3-(1-(tert-Butoxycarbonyl)piperidin-4-yl)acrylic acid
CID 9881520
(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
(Z)-2-fluoro-3-(1-methylpiperidin-3-yl)prop-2-enoic acid
CID 115017252
5-(2,3-Difluoropiperidin-1-yl)pent-2-enoic acid
CID 129219879

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1-methylpiperidin-4-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(1-methylpiperidin-4-yl)prop-2-enoic acid (CID 20694732) is (E)-3-(1-methylpiperidin-4-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(1-methylpiperidin-4-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(1-methylpiperidin-4-yl)prop-2-enoic acid is CN1CCC(/C=C/C(=O)O)CC1.
What is the InChIKey of (E)-3-(1-methylpiperidin-4-yl)prop-2-enoic acid?
The InChIKey is NCUPEVINBPLGHG-NSCUHMNNSA-N. The full InChI is InChI=1S/C9H15NO2/c1-10-6-4-8(5-7-10)2-3-9(11)12/h2-3,8H,4-7H2,1H3,(H,11,12)/b3-2+.
What are the key properties of (E)-3-(1-methylpiperidin-4-yl)prop-2-enoic acid?
(E)-3-(1-methylpiperidin-4-yl)prop-2-enoic acid has a molecular weight of 169.22 g/mol, XLogP of 0.97, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-methylpiperidin-4-yl)prop-2-enoic acid is sourced from PubChem (CID 20694732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).