(1-amino-1-oxopropan-2-yl) 1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxylate

C18H22N2O4 — CID 46792726

IUPAC(1-amino-1-oxopropan-2-yl) 1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxylate
SMILESCC(OC(=O)C1CCN(C(=O)/C=C/c2ccccc2)CC1)C(N)=O
InChIInChI=1S/C18H22N2O4/c1-13(17(19)22)24-18(23)15-9-11-20(12-10-15)16(21)8-7-14-5-3-2-4-6-14/h2-8,13,15H,9-12H2,1H3,(H2,19,22)/b8-7+
InChIKeyBMCDETNJXTZRJM-BQYQJAHWSA-N
MW330.38 g/mol
LogP1.36
Rot. Bonds5

About (1-amino-1-oxopropan-2-yl) 1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxylate

(1-amino-1-oxopropan-2-yl) 1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxylate (PubChem CID 46792726) has the molecular formula C18H22N2O4 and a molecular weight of 330.38 g/mol. Its IUPAC name is (1-amino-1-oxopropan-2-yl) 1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Name(1-amino-1-oxopropan-2-yl) 1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxylate
PubChem CID46792726
Molecular FormulaC18H22N2O4
Molecular Weight330.38 g/mol
Exact Mass330.16
IUPAC Name(1-amino-1-oxopropan-2-yl) 1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxylate
SMILESCC(OC(=O)C1CCN(C(=O)/C=C/c2ccccc2)CC1)C(N)=O
InChIInChI=1S/C18H22N2O4/c1-13(17(19)22)24-18(23)15-9-11-20(12-10-15)16(21)8-7-14-5-3-2-4-6-14/h2-8,13,15H,9-12H2,1H3,(H2,19,22)/b8-7+
InChIKeyBMCDETNJXTZRJM-BQYQJAHWSA-N
XLogP1.36
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1-amino-1-oxopropan-2-yl) 1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxylate?
The IUPAC name of (1-amino-1-oxopropan-2-yl) 1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxylate (CID 46792726) is (1-amino-1-oxopropan-2-yl) 1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxylate.
What is the SMILES notation for (1-amino-1-oxopropan-2-yl) 1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxylate?
The canonical SMILES for (1-amino-1-oxopropan-2-yl) 1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxylate is CC(OC(=O)C1CCN(C(=O)/C=C/c2ccccc2)CC1)C(N)=O.
What is the InChIKey of (1-amino-1-oxopropan-2-yl) 1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxylate?
The InChIKey is BMCDETNJXTZRJM-BQYQJAHWSA-N. The full InChI is InChI=1S/C18H22N2O4/c1-13(17(19)22)24-18(23)15-9-11-20(12-10-15)16(21)8-7-14-5-3-2-4-6-14/h2-8,13,15H,9-12H2,1H3,(H2,19,22)/b8-7+.
What are the key properties of (1-amino-1-oxopropan-2-yl) 1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxylate?
(1-amino-1-oxopropan-2-yl) 1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxylate has a molecular weight of 330.38 g/mol, XLogP of 1.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-amino-1-oxopropan-2-yl) 1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxylate is sourced from PubChem (CID 46792726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).