3-[4-[(4-carbamoylpiperidin-1-yl)methyl]phenyl]prop-2-enoic acid

C16H20N2O3 — CID 76909265

IUPAC3-[4-[(4-carbamoylpiperidin-1-yl)methyl]phenyl]prop-2-enoic acid
SMILESNC(=O)C1CCN(Cc2ccc(C=CC(=O)O)cc2)CC1
InChIInChI=1S/C16H20N2O3/c17-16(21)14-7-9-18(10-8-14)11-13-3-1-12(2-4-13)5-6-15(19)20/h1-6,14H,7-11H2,(H2,17,21)(H,19,20)
InChIKeyIBBFLEFHTFOQFG-UHFFFAOYSA-N
MW288.35 g/mol
LogP1.48
Rot. Bonds5

About 3-[4-[(4-carbamoylpiperidin-1-yl)methyl]phenyl]prop-2-enoic acid

3-[4-[(4-carbamoylpiperidin-1-yl)methyl]phenyl]prop-2-enoic acid (PubChem CID 76909265) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is 3-[4-[(4-carbamoylpiperidin-1-yl)methyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[(4-carbamoylpiperidin-1-yl)methyl]phenyl]prop-2-enoic acid
PubChem CID76909265
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name3-[4-[(4-carbamoylpiperidin-1-yl)methyl]phenyl]prop-2-enoic acid
SMILESNC(=O)C1CCN(Cc2ccc(C=CC(=O)O)cc2)CC1
InChIInChI=1S/C16H20N2O3/c17-16(21)14-7-9-18(10-8-14)11-13-3-1-12(2-4-13)5-6-15(19)20/h1-6,14H,7-11H2,(H2,17,21)(H,19,20)
InChIKeyIBBFLEFHTFOQFG-UHFFFAOYSA-N
XLogP1.48
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[4-[[4-(dimethylamino)piperidin-1-yl]methyl]phenyl]prop-2-enoic acid
CID 76908171
sodium 4-[(4-carbamoylpiperidin-1-yl)methyl]phenolate
CID 57448397
1-[(4-aminophenyl)methyl]piperidine-4-carboxamide
CID 16788434
1-[(4-chlorophenyl)methyl]piperidine-4-carboxamide;oxalic acid
CID 45109747
1-[(4-bromophenyl)methyl]piperidine-4-carboxamide
CID 783332
3-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]prop-2-enoic acid
CID 76909190
(E)-3-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)phenyl]prop-2-enoic acid
CID 115561317
1-[(3-amino-4-chlorophenyl)methyl]piperidine-4-carboxamide
CID 43169014
(E)-3-[4-[(1-benzylpiperidin-4-yl)methylcarbamoyl]phenyl]prop-2-enoic acid
CID 175172599
1-[[4-[[(2-chloroacetyl)amino]methyl]phenyl]methyl]piperidine-4-carboxamide
CID 154871087
1-[[4-(4-methoxyphenoxy)phenyl]methyl]piperidine-4-carboxamide
CID 75504045
(E)-3-[4-[[2-(hydroxymethyl)azepan-1-yl]methyl]phenyl]prop-2-enoic acid
CID 116637205

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4-carbamoylpiperidin-1-yl)methyl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-[(4-carbamoylpiperidin-1-yl)methyl]phenyl]prop-2-enoic acid (CID 76909265) is 3-[4-[(4-carbamoylpiperidin-1-yl)methyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-[(4-carbamoylpiperidin-1-yl)methyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-[(4-carbamoylpiperidin-1-yl)methyl]phenyl]prop-2-enoic acid is NC(=O)C1CCN(Cc2ccc(C=CC(=O)O)cc2)CC1.
What is the InChIKey of 3-[4-[(4-carbamoylpiperidin-1-yl)methyl]phenyl]prop-2-enoic acid?
The InChIKey is IBBFLEFHTFOQFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c17-16(21)14-7-9-18(10-8-14)11-13-3-1-12(2-4-13)5-6-15(19)20/h1-6,14H,7-11H2,(H2,17,21)(H,19,20).
What are the key properties of 3-[4-[(4-carbamoylpiperidin-1-yl)methyl]phenyl]prop-2-enoic acid?
3-[4-[(4-carbamoylpiperidin-1-yl)methyl]phenyl]prop-2-enoic acid has a molecular weight of 288.35 g/mol, XLogP of 1.48, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4-carbamoylpiperidin-1-yl)methyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 76909265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).