(E)-4-(4-benzylpiperidin-1-yl)but-2-enoic acid

C16H21NO2 — CID 62343923

IUPAC(E)-4-(4-benzylpiperidin-1-yl)but-2-enoic acid
SMILESO=C(O)/C=C/CN1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C16H21NO2/c18-16(19)7-4-10-17-11-8-15(9-12-17)13-14-5-2-1-3-6-14/h1-7,15H,8-13H2,(H,18,19)/b7-4+
InChIKeyFHNHOSZWCSLHFB-QPJJXVBHSA-N
MW259.35 g/mol
LogP2.58
Rot. Bonds5

About (E)-4-(4-benzylpiperidin-1-yl)but-2-enoic acid

(E)-4-(4-benzylpiperidin-1-yl)but-2-enoic acid (PubChem CID 62343923) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is (E)-4-(4-benzylpiperidin-1-yl)but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(4-benzylpiperidin-1-yl)but-2-enoic acid
PubChem CID62343923
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Name(E)-4-(4-benzylpiperidin-1-yl)but-2-enoic acid
SMILESO=C(O)/C=C/CN1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C16H21NO2/c18-16(19)7-4-10-17-11-8-15(9-12-17)13-14-5-2-1-3-6-14/h1-7,15H,8-13H2,(H,18,19)/b7-4+
InChIKeyFHNHOSZWCSLHFB-QPJJXVBHSA-N
XLogP2.58
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.58
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

4-(4-ethylpiperidin-1-yl)but-2-enoic acid
CID 76940583
4-[(1-benzylpiperidin-4-yl)methyl]-N,N-dimethylaniline;(E)-but-2-enedioic acid
CID 19390935
2-(4-benzylpiperidin-1-yl)acetamide
CID 6465422
dilithium bis(2-(4-benzylpiperidin-1-yl)acetate)
CID 162364859
2-(4-benzylpiperidin-1-yl)ethylcarbamic acid
CID 166653471
3-(4-benzylpiperidin-1-yl)-2-methylpropanoic acid
CID 43538761
5-(4-benzylpiperidin-1-yl)pentanehydrazide
CID 18621443
[4-[3-(4-benzylpiperidin-1-yl)prop-1-enyl]-2-methoxyphenyl] acetate
CID 3462379
2-(4-benzylazonan-1-yl)acetic acid
CID 69364417
methyl 3-(4-benzylpiperidin-1-yl)propanoate
CID 43091070
1-(4-acetylpiperazin-1-yl)-2-(4-benzylpiperidin-1-yl)ethanone
CID 46157809
3-(4-benzylpiperidin-1-yl)propanehydrazide
CID 63572694

Frequently Asked Questions

What is the IUPAC name of (E)-4-(4-benzylpiperidin-1-yl)but-2-enoic acid?
The IUPAC name of (E)-4-(4-benzylpiperidin-1-yl)but-2-enoic acid (CID 62343923) is (E)-4-(4-benzylpiperidin-1-yl)but-2-enoic acid.
What is the SMILES notation for (E)-4-(4-benzylpiperidin-1-yl)but-2-enoic acid?
The canonical SMILES for (E)-4-(4-benzylpiperidin-1-yl)but-2-enoic acid is O=C(O)/C=C/CN1CCC(Cc2ccccc2)CC1.
What is the InChIKey of (E)-4-(4-benzylpiperidin-1-yl)but-2-enoic acid?
The InChIKey is FHNHOSZWCSLHFB-QPJJXVBHSA-N. The full InChI is InChI=1S/C16H21NO2/c18-16(19)7-4-10-17-11-8-15(9-12-17)13-14-5-2-1-3-6-14/h1-7,15H,8-13H2,(H,18,19)/b7-4+.
What are the key properties of (E)-4-(4-benzylpiperidin-1-yl)but-2-enoic acid?
(E)-4-(4-benzylpiperidin-1-yl)but-2-enoic acid has a molecular weight of 259.35 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(4-benzylpiperidin-1-yl)but-2-enoic acid is sourced from PubChem (CID 62343923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).