3-[4-(5-carbamoyl-2-methylpiperidin-1-yl)phenyl]prop-2-enoic acid

C16H20N2O3 — CID 76910309

IUPAC3-[4-(5-carbamoyl-2-methylpiperidin-1-yl)phenyl]prop-2-enoic acid
SMILESCC1CCC(C(N)=O)CN1c1ccc(C=CC(=O)O)cc1
InChIInChI=1S/C16H20N2O3/c1-11-2-6-13(16(17)21)10-18(11)14-7-3-12(4-8-14)5-9-15(19)20/h3-5,7-9,11,13H,2,6,10H2,1H3,(H2,17,21)(H,19,20)
InChIKeyZBWNUNLFKWYQPB-UHFFFAOYSA-N
MW288.35 g/mol
LogP1.87
Rot. Bonds4

About 3-[4-(5-carbamoyl-2-methylpiperidin-1-yl)phenyl]prop-2-enoic acid

3-[4-(5-carbamoyl-2-methylpiperidin-1-yl)phenyl]prop-2-enoic acid (PubChem CID 76910309) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is 3-[4-(5-carbamoyl-2-methylpiperidin-1-yl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-(5-carbamoyl-2-methylpiperidin-1-yl)phenyl]prop-2-enoic acid
PubChem CID76910309
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name3-[4-(5-carbamoyl-2-methylpiperidin-1-yl)phenyl]prop-2-enoic acid
SMILESCC1CCC(C(N)=O)CN1c1ccc(C=CC(=O)O)cc1
InChIInChI=1S/C16H20N2O3/c1-11-2-6-13(16(17)21)10-18(11)14-7-3-12(4-8-14)5-9-15(19)20/h3-5,7-9,11,13H,2,6,10H2,1H3,(H2,17,21)(H,19,20)
InChIKeyZBWNUNLFKWYQPB-UHFFFAOYSA-N
XLogP1.87
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[(E)-3-(4-aminophenyl)prop-2-enoyl]-6-methylpiperidine-3-carboxamide
CID 115343364
(E)-3-[4-(3-methylmorpholin-4-yl)phenyl]prop-2-enoic acid
CID 43542460
4-(5-carbamoyl-2-methylpiperidin-1-yl)pyridine-2-carboxylic acid
CID 54988866
6-methyl-1-(6-propanoyl-3-pyridinyl)piperidine-3-carboxamide
CID 115938958
(3S,6R)-1-[(Z)-3-(4-cyanophenyl)prop-2-enoyl]-6-methylpiperidine-3-carboxamide
CID 94636235
(E)-3-[4-(2-ethylazepan-1-yl)phenyl]prop-2-enoic acid
CID 104690853
3-[4-[(4-carbamoylpiperidin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 76909265
(E)-3-[3-(2,5-dimethylpiperidin-1-yl)-5-fluorophenyl]prop-2-enoic acid
CID 106531563
3-[4-(2,5-dimethylpiperidin-1-yl)-3-fluorophenyl]prop-2-enoic acid
CID 77077286
3-[4-(2-methyl-3-oxopiperazin-1-yl)phenyl]prop-2-enoic acid
CID 77000657
(E)-3-(4-pyrrolidin-1-ylphenyl)prop-2-enoic acid
CID 18363088
2-(5-carbamoyl-2-methylpiperidin-1-yl)-4-chlorobenzoic acid
CID 114845026

Frequently Asked Questions

What is the IUPAC name of 3-[4-(5-carbamoyl-2-methylpiperidin-1-yl)phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-(5-carbamoyl-2-methylpiperidin-1-yl)phenyl]prop-2-enoic acid (CID 76910309) is 3-[4-(5-carbamoyl-2-methylpiperidin-1-yl)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-(5-carbamoyl-2-methylpiperidin-1-yl)phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-(5-carbamoyl-2-methylpiperidin-1-yl)phenyl]prop-2-enoic acid is CC1CCC(C(N)=O)CN1c1ccc(C=CC(=O)O)cc1.
What is the InChIKey of 3-[4-(5-carbamoyl-2-methylpiperidin-1-yl)phenyl]prop-2-enoic acid?
The InChIKey is ZBWNUNLFKWYQPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-11-2-6-13(16(17)21)10-18(11)14-7-3-12(4-8-14)5-9-15(19)20/h3-5,7-9,11,13H,2,6,10H2,1H3,(H2,17,21)(H,19,20).
What are the key properties of 3-[4-(5-carbamoyl-2-methylpiperidin-1-yl)phenyl]prop-2-enoic acid?
3-[4-(5-carbamoyl-2-methylpiperidin-1-yl)phenyl]prop-2-enoic acid has a molecular weight of 288.35 g/mol, XLogP of 1.87, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(5-carbamoyl-2-methylpiperidin-1-yl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 76910309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).