1-[(E)-3-(3-aminophenyl)prop-2-enoyl]-3-methylpiperidine-3-carboxylic acid

C16H20N2O3 — CID 115344073

IUPAC1-[(E)-3-(3-aminophenyl)prop-2-enoyl]-3-methylpiperidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCCN(C(=O)/C=C/c2cccc(N)c2)C1
InChIInChI=1S/C16H20N2O3/c1-16(15(20)21)8-3-9-18(11-16)14(19)7-6-12-4-2-5-13(17)10-12/h2,4-7,10H,3,8-9,11,17H2,1H3,(H,20,21)/b7-6+
InChIKeyTXMSFWCHPJOXAU-VOTSOKGWSA-N
MW288.35 g/mol
LogP2.00
Rot. Bonds3

About 1-[(E)-3-(3-aminophenyl)prop-2-enoyl]-3-methylpiperidine-3-carboxylic acid

1-[(E)-3-(3-aminophenyl)prop-2-enoyl]-3-methylpiperidine-3-carboxylic acid (PubChem CID 115344073) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is 1-[(E)-3-(3-aminophenyl)prop-2-enoyl]-3-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(E)-3-(3-aminophenyl)prop-2-enoyl]-3-methylpiperidine-3-carboxylic acid
PubChem CID115344073
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name1-[(E)-3-(3-aminophenyl)prop-2-enoyl]-3-methylpiperidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCCN(C(=O)/C=C/c2cccc(N)c2)C1
InChIInChI=1S/C16H20N2O3/c1-16(15(20)21)8-3-9-18(11-16)14(19)7-6-12-4-2-5-13(17)10-12/h2,4-7,10H,3,8-9,11,17H2,1H3,(H,20,21)/b7-6+
InChIKeyTXMSFWCHPJOXAU-VOTSOKGWSA-N
XLogP2.00
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-1-[3-(3-methylphenyl)prop-2-enoyl]piperidine-3-carboxylic acid
CID 76986221
(E)-3-(3-aminophenyl)-1-(2,2-dimethylmorpholin-4-yl)prop-2-en-1-one
CID 115342969
(E)-3-(3-aminophenyl)-1-(4-methyl-1,4-diazepan-1-yl)prop-2-en-1-one
CID 115342717
(E)-3-(3-aminophenyl)-1-piperazin-1-ylprop-2-en-1-one
CID 115342869
(E)-3-(3-aminophenyl)-1-(4-propylpiperazin-1-yl)prop-2-en-1-one
CID 115342682
(E)-3-(3-aminophenyl)-1-(4-ethylpiperazin-1-yl)prop-2-en-1-one
CID 39360436
(E)-3-(3-aminophenyl)-1-(3-methoxypiperidin-1-yl)prop-2-en-1-one
CID 102957650
2-[4-[(E)-3-(3-aminophenyl)prop-2-enoyl]piperazin-1-yl]acetic acid
CID 115343530
(E)-3-(3-aminophenyl)-1-(4-propan-2-ylpiperidin-1-yl)prop-2-en-1-one
CID 103495437
(E)-3-(3-aminophenyl)-1-(1,3-dihydroisoindol-2-yl)prop-2-en-1-one
CID 115343940
(E)-3-(3-aminophenyl)-1-(2-methylmorpholin-4-yl)prop-2-en-1-one
CID 113290787
(E)-3-(3-aminophenyl)-1-(4-ethylpiperidin-1-yl)prop-2-en-1-one
CID 115343373

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-3-(3-aminophenyl)prop-2-enoyl]-3-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-[(E)-3-(3-aminophenyl)prop-2-enoyl]-3-methylpiperidine-3-carboxylic acid (CID 115344073) is 1-[(E)-3-(3-aminophenyl)prop-2-enoyl]-3-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[(E)-3-(3-aminophenyl)prop-2-enoyl]-3-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-[(E)-3-(3-aminophenyl)prop-2-enoyl]-3-methylpiperidine-3-carboxylic acid is CC1(C(=O)O)CCCN(C(=O)/C=C/c2cccc(N)c2)C1.
What is the InChIKey of 1-[(E)-3-(3-aminophenyl)prop-2-enoyl]-3-methylpiperidine-3-carboxylic acid?
The InChIKey is TXMSFWCHPJOXAU-VOTSOKGWSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-16(15(20)21)8-3-9-18(11-16)14(19)7-6-12-4-2-5-13(17)10-12/h2,4-7,10H,3,8-9,11,17H2,1H3,(H,20,21)/b7-6+.
What are the key properties of 1-[(E)-3-(3-aminophenyl)prop-2-enoyl]-3-methylpiperidine-3-carboxylic acid?
1-[(E)-3-(3-aminophenyl)prop-2-enoyl]-3-methylpiperidine-3-carboxylic acid has a molecular weight of 288.35 g/mol, XLogP of 2.00, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-3-(3-aminophenyl)prop-2-enoyl]-3-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 115344073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).