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

C11H19NO2 — CID 23062630

IUPAC(E)-3-(1-propan-2-ylpiperidin-4-yl)prop-2-enoic acid
SMILESCC(C)N1CCC(/C=C/C(=O)O)CC1
InChIInChI=1S/C11H19NO2/c1-9(2)12-7-5-10(6-8-12)3-4-11(13)14/h3-4,9-10H,5-8H2,1-2H3,(H,13,14)/b4-3+
InChIKeyYSVOMOLDMRJCFG-ONEGZZNKSA-N
MW197.28 g/mol
LogP1.75
Rot. Bonds3

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

(E)-3-(1-propan-2-ylpiperidin-4-yl)prop-2-enoic acid (PubChem CID 23062630) has the molecular formula C11H19NO2 and a molecular weight of 197.28 g/mol. Its IUPAC name is (E)-3-(1-propan-2-ylpiperidin-4-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(1-propan-2-ylpiperidin-4-yl)prop-2-enoic acid
PubChem CID23062630
Molecular FormulaC11H19NO2
Molecular Weight197.28 g/mol
Exact Mass197.14
IUPAC Name(E)-3-(1-propan-2-ylpiperidin-4-yl)prop-2-enoic acid
SMILESCC(C)N1CCC(/C=C/C(=O)O)CC1
InChIInChI=1S/C11H19NO2/c1-9(2)12-7-5-10(6-8-12)3-4-11(13)14/h3-4,9-10H,5-8H2,1-2H3,(H,13,14)/b4-3+
InChIKeyYSVOMOLDMRJCFG-ONEGZZNKSA-N
XLogP1.75
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.28
LogP ≤ 51.75
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)-3-(1-propan-2-ylpiperidin-4-yl)prop-2-enoic acid
CID 117266122
ethyl (E)-3-(1-propan-2-ylpiperidin-4-yl)prop-2-enoate
CID 23062586
(Z)-3-(1-propan-2-ylpiperidin-4-yl)prop-2-en-1-ol
CID 117265989
(Z)-3-(1-propan-2-ylpiperidin-4-yl)prop-2-enal
CID 117266045
(Z)-3-(1-methylpyrrolidin-3-yl)prop-2-enoic acid
CID 117266106
(Z)-3-cyclobutylprop-2-enoic acid
CID 97289893
methyl (Z)-4-(1-propan-2-ylpiperidin-4-yl)but-3-enoate
CID 117267386
(E)-but-2-enedioic acid;1-propan-2-ylpiperazine
CID 70108433
ethane;1-(1-propan-2-ylpiperidin-4-yl)ethanone
CID 177135939
4-[(Z)-3-isocyanatoprop-1-enyl]-1-propan-2-ylpiperidine
CID 117267346
(E)-3-(4,4-difluoro-1-propan-2-ylpyrrolidin-3-yl)prop-2-enoic acid
CID 153412197
2-[propan-2-yl-(1-propan-2-ylpiperidin-4-yl)amino]acetic acid
CID 65057099

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1-propan-2-ylpiperidin-4-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(1-propan-2-ylpiperidin-4-yl)prop-2-enoic acid (CID 23062630) is (E)-3-(1-propan-2-ylpiperidin-4-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(1-propan-2-ylpiperidin-4-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(1-propan-2-ylpiperidin-4-yl)prop-2-enoic acid is CC(C)N1CCC(/C=C/C(=O)O)CC1.
What is the InChIKey of (E)-3-(1-propan-2-ylpiperidin-4-yl)prop-2-enoic acid?
The InChIKey is YSVOMOLDMRJCFG-ONEGZZNKSA-N. The full InChI is InChI=1S/C11H19NO2/c1-9(2)12-7-5-10(6-8-12)3-4-11(13)14/h3-4,9-10H,5-8H2,1-2H3,(H,13,14)/b4-3+.
What are the key properties of (E)-3-(1-propan-2-ylpiperidin-4-yl)prop-2-enoic acid?
(E)-3-(1-propan-2-ylpiperidin-4-yl)prop-2-enoic acid has a molecular weight of 197.28 g/mol, XLogP of 1.75, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-propan-2-ylpiperidin-4-yl)prop-2-enoic acid is sourced from PubChem (CID 23062630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).