(3,4-dimethylphenyl) 3-oxopiperidine-1-carboxylate

C14H17NO3 — CID 116819331

IUPAC(3,4-dimethylphenyl) 3-oxopiperidine-1-carboxylate
SMILESCc1ccc(OC(=O)N2CCCC(=O)C2)cc1C
InChIInChI=1S/C14H17NO3/c1-10-5-6-13(8-11(10)2)18-14(17)15-7-3-4-12(16)9-15/h5-6,8H,3-4,7,9H2,1-2H3
InChIKeyBOKOKZJFUBQBRB-UHFFFAOYSA-N
MW247.29 g/mol
LogP2.47
Rot. Bonds1

About (3,4-dimethylphenyl) 3-oxopiperidine-1-carboxylate

(3,4-dimethylphenyl) 3-oxopiperidine-1-carboxylate (PubChem CID 116819331) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is (3,4-dimethylphenyl) 3-oxopiperidine-1-carboxylate.

Molecular Properties

Compound Name(3,4-dimethylphenyl) 3-oxopiperidine-1-carboxylate
PubChem CID116819331
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name(3,4-dimethylphenyl) 3-oxopiperidine-1-carboxylate
SMILESCc1ccc(OC(=O)N2CCCC(=O)C2)cc1C
InChIInChI=1S/C14H17NO3/c1-10-5-6-13(8-11(10)2)18-14(17)15-7-3-4-12(16)9-15/h5-6,8H,3-4,7,9H2,1-2H3
InChIKeyBOKOKZJFUBQBRB-UHFFFAOYSA-N
XLogP2.47
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3,4-difluorophenyl) 3-oxopiperidine-1-carboxylate
CID 116819341
(4-fluorophenyl) 3-oxopiperidine-1-carboxylate
CID 116819308
(2-methylphenyl) 3-oxopiperidine-1-carboxylate
CID 116819303
(3,4-dimethylphenyl) 1,4-diazepane-1-carboxylate
CID 82296475
(4-methoxyphenyl) 3-oxopyrrolidine-1-carboxylate
CID 116819399
(2,3,6-trimethylphenyl) 3-oxopyrrolidine-1-carboxylate
CID 116819416
(3,5-dimethoxyphenyl) 3-oxopyrrolidine-1-carboxylate
CID 116819425
1-(4-hydroxy-3-methylbenzoyl)piperidin-3-one
CID 107676237
(2,4-dimethylphenyl) 3-oxopyrrolidine-1-carboxylate
CID 116819412
1-[2-(2,4,5-trimethylphenyl)acetyl]piperidin-3-one
CID 115277111
1-(2-methylpyridine-4-carbonyl)piperidin-3-one
CID 106753061
1-(3-chloro-2-methylbenzoyl)piperidin-3-one
CID 107096876

Frequently Asked Questions

What is the IUPAC name of (3,4-dimethylphenyl) 3-oxopiperidine-1-carboxylate?
The IUPAC name of (3,4-dimethylphenyl) 3-oxopiperidine-1-carboxylate (CID 116819331) is (3,4-dimethylphenyl) 3-oxopiperidine-1-carboxylate.
What is the SMILES notation for (3,4-dimethylphenyl) 3-oxopiperidine-1-carboxylate?
The canonical SMILES for (3,4-dimethylphenyl) 3-oxopiperidine-1-carboxylate is Cc1ccc(OC(=O)N2CCCC(=O)C2)cc1C.
What is the InChIKey of (3,4-dimethylphenyl) 3-oxopiperidine-1-carboxylate?
The InChIKey is BOKOKZJFUBQBRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c1-10-5-6-13(8-11(10)2)18-14(17)15-7-3-4-12(16)9-15/h5-6,8H,3-4,7,9H2,1-2H3.
What are the key properties of (3,4-dimethylphenyl) 3-oxopiperidine-1-carboxylate?
(3,4-dimethylphenyl) 3-oxopiperidine-1-carboxylate has a molecular weight of 247.29 g/mol, XLogP of 2.47, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethylphenyl) 3-oxopiperidine-1-carboxylate is sourced from PubChem (CID 116819331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).