methyl 1-[(E)-3-(4-aminophenyl)prop-2-enoyl]piperidine-2-carboxylate

C16H20N2O3 — CID 115343233

IUPACmethyl 1-[(E)-3-(4-aminophenyl)prop-2-enoyl]piperidine-2-carboxylate
SMILESCOC(=O)C1CCCCN1C(=O)/C=C/c1ccc(N)cc1
InChIInChI=1S/C16H20N2O3/c1-21-16(20)14-4-2-3-11-18(14)15(19)10-7-12-5-8-13(17)9-6-12/h5-10,14H,2-4,11,17H2,1H3/b10-7+
InChIKeyMIGQJNWMQLQBHL-JXMROGBWSA-N
MW288.35 g/mol
LogP1.84
Rot. Bonds3

About methyl 1-[(E)-3-(4-aminophenyl)prop-2-enoyl]piperidine-2-carboxylate

methyl 1-[(E)-3-(4-aminophenyl)prop-2-enoyl]piperidine-2-carboxylate (PubChem CID 115343233) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is methyl 1-[(E)-3-(4-aminophenyl)prop-2-enoyl]piperidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(E)-3-(4-aminophenyl)prop-2-enoyl]piperidine-2-carboxylate
PubChem CID115343233
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Namemethyl 1-[(E)-3-(4-aminophenyl)prop-2-enoyl]piperidine-2-carboxylate
SMILESCOC(=O)C1CCCCN1C(=O)/C=C/c1ccc(N)cc1
InChIInChI=1S/C16H20N2O3/c1-21-16(20)14-4-2-3-11-18(14)15(19)10-7-12-5-8-13(17)9-6-12/h5-10,14H,2-4,11,17H2,1H3/b10-7+
InChIKeyMIGQJNWMQLQBHL-JXMROGBWSA-N
XLogP1.84
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

1-[(E)-3-(4-aminophenyl)prop-2-enoyl]-N-methylpyrrolidine-2-carboxamide
CID 115343409
methyl (2R)-1-[(E)-3-(2-bromophenyl)prop-2-enoyl]piperidine-2-carboxylate
CID 79835770
1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperidine-2-carboxylic acid
CID 24711434
methyl (2R)-1-[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]piperidine-2-carboxylate
CID 79833672
methyl (2S)-1-[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]piperidine-2-carboxylate
CID 94814678
methyl 1-[(E)-3-(3-fluorophenyl)prop-2-enoyl]pyrrolidine-2-carboxylate
CID 43410235
methyl 1-[(E)-3-(3-bromophenyl)prop-2-enoyl]pyrrolidine-2-carboxylate
CID 43410247
methyl 4-[(E)-3-(2-carbamoylpyrrolidin-1-yl)-3-oxoprop-1-enyl]benzoate
CID 56826287
ethyl 1-(3-phenylprop-2-enoyl)pyrrolidine-2-carboxylate
CID 4266846
1-[3-(4-fluorophenyl)prop-2-enoyl]-N-methylpiperidine-2-carboxamide
CID 71897284
1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid
CID 24691683
methyl 1-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]pyrrolidine-2-carboxylate
CID 43410239

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(E)-3-(4-aminophenyl)prop-2-enoyl]piperidine-2-carboxylate?
The IUPAC name of methyl 1-[(E)-3-(4-aminophenyl)prop-2-enoyl]piperidine-2-carboxylate (CID 115343233) is methyl 1-[(E)-3-(4-aminophenyl)prop-2-enoyl]piperidine-2-carboxylate.
What is the SMILES notation for methyl 1-[(E)-3-(4-aminophenyl)prop-2-enoyl]piperidine-2-carboxylate?
The canonical SMILES for methyl 1-[(E)-3-(4-aminophenyl)prop-2-enoyl]piperidine-2-carboxylate is COC(=O)C1CCCCN1C(=O)/C=C/c1ccc(N)cc1.
What is the InChIKey of methyl 1-[(E)-3-(4-aminophenyl)prop-2-enoyl]piperidine-2-carboxylate?
The InChIKey is MIGQJNWMQLQBHL-JXMROGBWSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-21-16(20)14-4-2-3-11-18(14)15(19)10-7-12-5-8-13(17)9-6-12/h5-10,14H,2-4,11,17H2,1H3/b10-7+.
What are the key properties of methyl 1-[(E)-3-(4-aminophenyl)prop-2-enoyl]piperidine-2-carboxylate?
methyl 1-[(E)-3-(4-aminophenyl)prop-2-enoyl]piperidine-2-carboxylate has a molecular weight of 288.35 g/mol, XLogP of 1.84, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(E)-3-(4-aminophenyl)prop-2-enoyl]piperidine-2-carboxylate is sourced from PubChem (CID 115343233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).