methyl 1-(2,5-dimethylphenyl)-4-oxopiperidine-3-carboxylate

C15H19NO3 — CID 82090496

IUPACmethyl 1-(2,5-dimethylphenyl)-4-oxopiperidine-3-carboxylate
SMILESCOC(=O)C1CN(c2cc(C)ccc2C)CCC1=O
InChIInChI=1S/C15H19NO3/c1-10-4-5-11(2)13(8-10)16-7-6-14(17)12(9-16)15(18)19-3/h4-5,8,12H,6-7,9H2,1-3H3
InChIKeyNTOPJWCLLRSTPG-UHFFFAOYSA-N
MW261.32 g/mol
LogP1.87
Rot. Bonds2

About methyl 1-(2,5-dimethylphenyl)-4-oxopiperidine-3-carboxylate

methyl 1-(2,5-dimethylphenyl)-4-oxopiperidine-3-carboxylate (PubChem CID 82090496) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is methyl 1-(2,5-dimethylphenyl)-4-oxopiperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2,5-dimethylphenyl)-4-oxopiperidine-3-carboxylate
PubChem CID82090496
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Namemethyl 1-(2,5-dimethylphenyl)-4-oxopiperidine-3-carboxylate
SMILESCOC(=O)C1CN(c2cc(C)ccc2C)CCC1=O
InChIInChI=1S/C15H19NO3/c1-10-4-5-11(2)13(8-10)16-7-6-14(17)12(9-16)15(18)19-3/h4-5,8,12H,6-7,9H2,1-3H3
InChIKeyNTOPJWCLLRSTPG-UHFFFAOYSA-N
XLogP1.87
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 51.87
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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Related Compounds

methyl 1-(2-methyl-5-pentan-2-ylphenyl)-4-oxopiperidine-3-carboxylate
CID 144518628
methyl (3R)-1-(2,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 94075686
methyl 1-methyl-4-oxopiperidine-3-carboxylate;hydrochloride
CID 2771296
methyl 1-acetyl-4-oxopiperidine-3-carboxylate
CID 14143329
methyl (3R)-1-ethyl-4-oxopiperidine-3-carboxylate
CID 42013947
2-[1-(2,5-dimethylphenyl)piperidin-4-ylidene]acetic acid
CID 82294751
ethane;methyl 1-benzyl-4-oxopiperidine-3-carboxylate
CID 142959894
methyl 1-(2,4-dimethylphenyl)aziridine-2-carboxylate
CID 117009891
(3R)-1-(2,5-dimethylphenyl)-N,N-dimethylpyrrolidin-3-amine
CID 59886840
2-[[1-(2,5-dimethylphenyl)pyrrolidin-3-yl]amino]acetonitrile
CID 117004643
methyl 1-butan-2-yl-4-oxopiperidine-3-carboxylate
CID 56687082
ethyl 1-[(2,5-dimethylphenyl)methyl]-4-oxopyrrolidine-3-carboxylate
CID 23053191

Frequently Asked Questions

What is the IUPAC name of methyl 1-(2,5-dimethylphenyl)-4-oxopiperidine-3-carboxylate?
The IUPAC name of methyl 1-(2,5-dimethylphenyl)-4-oxopiperidine-3-carboxylate (CID 82090496) is methyl 1-(2,5-dimethylphenyl)-4-oxopiperidine-3-carboxylate.
What is the SMILES notation for methyl 1-(2,5-dimethylphenyl)-4-oxopiperidine-3-carboxylate?
The canonical SMILES for methyl 1-(2,5-dimethylphenyl)-4-oxopiperidine-3-carboxylate is COC(=O)C1CN(c2cc(C)ccc2C)CCC1=O.
What is the InChIKey of methyl 1-(2,5-dimethylphenyl)-4-oxopiperidine-3-carboxylate?
The InChIKey is NTOPJWCLLRSTPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3/c1-10-4-5-11(2)13(8-10)16-7-6-14(17)12(9-16)15(18)19-3/h4-5,8,12H,6-7,9H2,1-3H3.
What are the key properties of methyl 1-(2,5-dimethylphenyl)-4-oxopiperidine-3-carboxylate?
methyl 1-(2,5-dimethylphenyl)-4-oxopiperidine-3-carboxylate has a molecular weight of 261.32 g/mol, XLogP of 1.87, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2,5-dimethylphenyl)-4-oxopiperidine-3-carboxylate is sourced from PubChem (CID 82090496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).