methyl 1-(2-methyl-5-pentan-2-ylphenyl)-4-oxopiperidine-3-carboxylate

C19H27NO3 — CID 144518628

IUPACmethyl 1-(2-methyl-5-pentan-2-ylphenyl)-4-oxopiperidine-3-carboxylate
SMILESCCCC(C)c1ccc(C)c(N2CCC(=O)C(C(=O)OC)C2)c1
InChIInChI=1S/C19H27NO3/c1-5-6-13(2)15-8-7-14(3)17(11-15)20-10-9-18(21)16(12-20)19(22)23-4/h7-8,11,13,16H,5-6,9-10,12H2,1-4H3
InChIKeyJUHDBVLRTGJNKY-UHFFFAOYSA-N
MW317.43 g/mol
LogP3.47
Rot. Bonds5

About methyl 1-(2-methyl-5-pentan-2-ylphenyl)-4-oxopiperidine-3-carboxylate

methyl 1-(2-methyl-5-pentan-2-ylphenyl)-4-oxopiperidine-3-carboxylate (PubChem CID 144518628) has the molecular formula C19H27NO3 and a molecular weight of 317.43 g/mol. Its IUPAC name is methyl 1-(2-methyl-5-pentan-2-ylphenyl)-4-oxopiperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2-methyl-5-pentan-2-ylphenyl)-4-oxopiperidine-3-carboxylate
PubChem CID144518628
Molecular FormulaC19H27NO3
Molecular Weight317.43 g/mol
Exact Mass317.20
IUPAC Namemethyl 1-(2-methyl-5-pentan-2-ylphenyl)-4-oxopiperidine-3-carboxylate
SMILESCCCC(C)c1ccc(C)c(N2CCC(=O)C(C(=O)OC)C2)c1
InChIInChI=1S/C19H27NO3/c1-5-6-13(2)15-8-7-14(3)17(11-15)20-10-9-18(21)16(12-20)19(22)23-4/h7-8,11,13,16H,5-6,9-10,12H2,1-4H3
InChIKeyJUHDBVLRTGJNKY-UHFFFAOYSA-N
XLogP3.47
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(2-methyl-5-pentan-2-ylphenyl)-4-oxopiperidine-3-carboxylate?
The IUPAC name of methyl 1-(2-methyl-5-pentan-2-ylphenyl)-4-oxopiperidine-3-carboxylate (CID 144518628) is methyl 1-(2-methyl-5-pentan-2-ylphenyl)-4-oxopiperidine-3-carboxylate.
What is the SMILES notation for methyl 1-(2-methyl-5-pentan-2-ylphenyl)-4-oxopiperidine-3-carboxylate?
The canonical SMILES for methyl 1-(2-methyl-5-pentan-2-ylphenyl)-4-oxopiperidine-3-carboxylate is CCCC(C)c1ccc(C)c(N2CCC(=O)C(C(=O)OC)C2)c1.
What is the InChIKey of methyl 1-(2-methyl-5-pentan-2-ylphenyl)-4-oxopiperidine-3-carboxylate?
The InChIKey is JUHDBVLRTGJNKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO3/c1-5-6-13(2)15-8-7-14(3)17(11-15)20-10-9-18(21)16(12-20)19(22)23-4/h7-8,11,13,16H,5-6,9-10,12H2,1-4H3.
What are the key properties of methyl 1-(2-methyl-5-pentan-2-ylphenyl)-4-oxopiperidine-3-carboxylate?
methyl 1-(2-methyl-5-pentan-2-ylphenyl)-4-oxopiperidine-3-carboxylate has a molecular weight of 317.43 g/mol, XLogP of 3.47, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2-methyl-5-pentan-2-ylphenyl)-4-oxopiperidine-3-carboxylate is sourced from PubChem (CID 144518628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).