methyl 2-[[1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carbonyl]-propan-2-ylamino]acetate

C21H28N2O4 — CID 78878024

IUPACmethyl 2-[[1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carbonyl]-propan-2-ylamino]acetate
SMILESCOC(=O)CN(C(=O)C1CCN(C(=O)/C=C/c2ccccc2)CC1)C(C)C
InChIInChI=1S/C21H28N2O4/c1-16(2)23(15-20(25)27-3)21(26)18-11-13-22(14-12-18)19(24)10-9-17-7-5-4-6-8-17/h4-10,16,18H,11-15H2,1-3H3/b10-9+
InChIKeyVFUKKKWGQJMQIU-MDZDMXLPSA-N
MW372.47 g/mol
LogP2.35
Rot. Bonds6

About methyl 2-[[1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carbonyl]-propan-2-ylamino]acetate

methyl 2-[[1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carbonyl]-propan-2-ylamino]acetate (PubChem CID 78878024) has the molecular formula C21H28N2O4 and a molecular weight of 372.47 g/mol. Its IUPAC name is methyl 2-[[1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carbonyl]-propan-2-ylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[[1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carbonyl]-propan-2-ylamino]acetate
PubChem CID78878024
Molecular FormulaC21H28N2O4
Molecular Weight372.47 g/mol
Exact Mass372.20
IUPAC Namemethyl 2-[[1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carbonyl]-propan-2-ylamino]acetate
SMILESCOC(=O)CN(C(=O)C1CCN(C(=O)/C=C/c2ccccc2)CC1)C(C)C
InChIInChI=1S/C21H28N2O4/c1-16(2)23(15-20(25)27-3)21(26)18-11-13-22(14-12-18)19(24)10-9-17-7-5-4-6-8-17/h4-10,16,18H,11-15H2,1-3H3/b10-9+
InChIKeyVFUKKKWGQJMQIU-MDZDMXLPSA-N
XLogP2.35
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-1-[(E)-3-phenylprop-2-enoyl]-N-propan-2-ylpiperidine-4-carboxamide
CID 51323600
N-methyl-N-(2-methylpropyl)-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide
CID 134058612
methyl 3-ethoxy-2-[methyl-[1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carbonyl]amino]propanoate
CID 75535942
methyl 2-[[1-(4-fluorobenzoyl)piperidine-4-carbonyl]-propan-2-ylamino]acetate
CID 78877755
N-cyclopropyl-N-(1-cyclopropylethyl)-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide
CID 47026013
methyl 2-[[1-(furan-3-carbonyl)piperidine-4-carbonyl]-propan-2-ylamino]acetate
CID 78885489
N-[(4-methoxyphenyl)methyl]-N-methyl-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide
CID 24641378
N-ethyl-N-[2-(2-methoxyanilino)-2-oxoethyl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide
CID 26355855
N-(3-methylbutyl)-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide
CID 26637084
N,N-bis(cyanomethyl)-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide
CID 47090845
methyl 2-[cyclopentanecarbonyl(propan-2-yl)amino]acetate
CID 55028562
(1-amino-1-oxopropan-2-yl) 1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxylate
CID 46792726

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carbonyl]-propan-2-ylamino]acetate?
The IUPAC name of methyl 2-[[1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carbonyl]-propan-2-ylamino]acetate (CID 78878024) is methyl 2-[[1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carbonyl]-propan-2-ylamino]acetate.
What is the SMILES notation for methyl 2-[[1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carbonyl]-propan-2-ylamino]acetate?
The canonical SMILES for methyl 2-[[1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carbonyl]-propan-2-ylamino]acetate is COC(=O)CN(C(=O)C1CCN(C(=O)/C=C/c2ccccc2)CC1)C(C)C.
What is the InChIKey of methyl 2-[[1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carbonyl]-propan-2-ylamino]acetate?
The InChIKey is VFUKKKWGQJMQIU-MDZDMXLPSA-N. The full InChI is InChI=1S/C21H28N2O4/c1-16(2)23(15-20(25)27-3)21(26)18-11-13-22(14-12-18)19(24)10-9-17-7-5-4-6-8-17/h4-10,16,18H,11-15H2,1-3H3/b10-9+.
What are the key properties of methyl 2-[[1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carbonyl]-propan-2-ylamino]acetate?
methyl 2-[[1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carbonyl]-propan-2-ylamino]acetate has a molecular weight of 372.47 g/mol, XLogP of 2.35, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carbonyl]-propan-2-ylamino]acetate is sourced from PubChem (CID 78878024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).