methyl (E)-3-amino-3-(4-methylphenyl)-2-piperidin-1-ylprop-2-enoate

C16H22N2O2 — CID 10802291

IUPACmethyl (E)-3-amino-3-(4-methylphenyl)-2-piperidin-1-ylprop-2-enoate
SMILESCOC(=O)/C(=C(\N)c1ccc(C)cc1)N1CCCCC1
InChIInChI=1S/C16H22N2O2/c1-12-6-8-13(9-7-12)14(17)15(16(19)20-2)18-10-4-3-5-11-18/h6-9H,3-5,10-11,17H2,1-2H3/b15-14+
InChIKeyVWMXDTJVELXUNO-CCEZHUSRSA-N
MW274.36 g/mol
LogP2.28
Rot. Bonds3

About methyl (E)-3-amino-3-(4-methylphenyl)-2-piperidin-1-ylprop-2-enoate

methyl (E)-3-amino-3-(4-methylphenyl)-2-piperidin-1-ylprop-2-enoate (PubChem CID 10802291) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is methyl (E)-3-amino-3-(4-methylphenyl)-2-piperidin-1-ylprop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-amino-3-(4-methylphenyl)-2-piperidin-1-ylprop-2-enoate
PubChem CID10802291
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Namemethyl (E)-3-amino-3-(4-methylphenyl)-2-piperidin-1-ylprop-2-enoate
SMILESCOC(=O)/C(=C(\N)c1ccc(C)cc1)N1CCCCC1
InChIInChI=1S/C16H22N2O2/c1-12-6-8-13(9-7-12)14(17)15(16(19)20-2)18-10-4-3-5-11-18/h6-9H,3-5,10-11,17H2,1-2H3/b15-14+
InChIKeyVWMXDTJVELXUNO-CCEZHUSRSA-N
XLogP2.28
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 52.28
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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Related Compounds

ethane;(4-methylphenyl)-piperidin-1-ylmethanone
CID 142182120
(3S)-3-[[(4-methylbenzoyl)amino]carbamoyl]piperidine-1-carboxamide
CID 9086796
methyl (3S)-1-(4-methylbenzoyl)piperidine-3-carboxylate
CID 78919310
(4-methylphenyl)-pyrrolidin-1-ylmethanone;propane
CID 143994279
4-(azacycloundecane-1-carbonyl)benzamide
CID 22253818
1-(4-methylphenyl)-2-pyrrolidin-1-yl-2-selanylideneethanone
CID 15310511
(2-oxo-2-pyrrolidin-1-ylethyl) 4-methylbenzoate;propane
CID 145271189
1-(azepan-1-yl)-4-(4-methylphenyl)butane-1,4-dione
CID 2097562
N-[4-(carbamoylamino)phenyl]-1-(4-methylbenzoyl)piperidine-3-carboxamide
CID 55627027
N-methyl-1-(4-methylphenyl)-1-piperidin-1-ylmethanimine
CID 3049227
methyl 1-[1-(4-methylbenzoyl)piperidine-3-carbonyl]piperidine-4-carboxylate
CID 47027047
N-(4-methoxyphenyl)-1-(4-methylbenzoyl)piperidine-3-carboxamide
CID 55623806

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-amino-3-(4-methylphenyl)-2-piperidin-1-ylprop-2-enoate?
The IUPAC name of methyl (E)-3-amino-3-(4-methylphenyl)-2-piperidin-1-ylprop-2-enoate (CID 10802291) is methyl (E)-3-amino-3-(4-methylphenyl)-2-piperidin-1-ylprop-2-enoate.
What is the SMILES notation for methyl (E)-3-amino-3-(4-methylphenyl)-2-piperidin-1-ylprop-2-enoate?
The canonical SMILES for methyl (E)-3-amino-3-(4-methylphenyl)-2-piperidin-1-ylprop-2-enoate is COC(=O)/C(=C(\N)c1ccc(C)cc1)N1CCCCC1.
What is the InChIKey of methyl (E)-3-amino-3-(4-methylphenyl)-2-piperidin-1-ylprop-2-enoate?
The InChIKey is VWMXDTJVELXUNO-CCEZHUSRSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-12-6-8-13(9-7-12)14(17)15(16(19)20-2)18-10-4-3-5-11-18/h6-9H,3-5,10-11,17H2,1-2H3/b15-14+.
What are the key properties of methyl (E)-3-amino-3-(4-methylphenyl)-2-piperidin-1-ylprop-2-enoate?
methyl (E)-3-amino-3-(4-methylphenyl)-2-piperidin-1-ylprop-2-enoate has a molecular weight of 274.36 g/mol, XLogP of 2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-amino-3-(4-methylphenyl)-2-piperidin-1-ylprop-2-enoate is sourced from PubChem (CID 10802291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).