methyl 1-(3,4-dimethylbenzoyl)piperidine-3-carboxylate

C16H21NO3 — CID 56593212

IUPACmethyl 1-(3,4-dimethylbenzoyl)piperidine-3-carboxylate
SMILESCOC(=O)C1CCCN(C(=O)c2ccc(C)c(C)c2)C1
InChIInChI=1S/C16H21NO3/c1-11-6-7-13(9-12(11)2)15(18)17-8-4-5-14(10-17)16(19)20-3/h6-7,9,14H,4-5,8,10H2,1-3H3
InChIKeyKANXMJVNNVVMSM-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.33
Rot. Bonds2

About methyl 1-(3,4-dimethylbenzoyl)piperidine-3-carboxylate

methyl 1-(3,4-dimethylbenzoyl)piperidine-3-carboxylate (PubChem CID 56593212) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is methyl 1-(3,4-dimethylbenzoyl)piperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(3,4-dimethylbenzoyl)piperidine-3-carboxylate
PubChem CID56593212
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Namemethyl 1-(3,4-dimethylbenzoyl)piperidine-3-carboxylate
SMILESCOC(=O)C1CCCN(C(=O)c2ccc(C)c(C)c2)C1
InChIInChI=1S/C16H21NO3/c1-11-6-7-13(9-12(11)2)15(18)17-8-4-5-14(10-17)16(19)20-3/h6-7,9,14H,4-5,8,10H2,1-3H3
InChIKeyKANXMJVNNVVMSM-UHFFFAOYSA-N
XLogP2.33
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (3S)-1-(3-bromo-4-methylbenzoyl)piperidine-3-carboxylate
CID 79458802
methyl (3S)-1-(4-chloro-3-methylbenzoyl)piperidine-3-carboxylate
CID 103760234
methyl 1-(3-amino-4-methylbenzoyl)piperidine-3-carboxylate
CID 110488213
methyl (3S)-1-(4-methylbenzoyl)piperidine-3-carboxylate
CID 78919310
methyl (3S)-1-(3,4-difluorobenzoyl)piperidine-3-carboxylate
CID 78919478
methyl 1-(3,4-difluorobenzoyl)piperidine-3-carboxylate
CID 78919125
1-(3,4-dimethylbenzoyl)-N'-hydroxypiperidine-3-carboximidamide
CID 77041489
methyl 1-(3-hydroxybenzoyl)piperidine-3-carboxylate
CID 110465861
methyl 1-(4-hydroxy-2-methylbenzoyl)piperidine-3-carboxylate
CID 103865413
methyl (3S)-1-(5-iodothiophene-3-carbonyl)piperidine-3-carboxylate
CID 78949048
methyl (3S)-1-(4-cyanobenzoyl)piperidine-3-carboxylate
CID 78919442
methyl 1-(5-bromothiophene-3-carbonyl)piperidine-3-carboxylate
CID 78919235

Frequently Asked Questions

What is the IUPAC name of methyl 1-(3,4-dimethylbenzoyl)piperidine-3-carboxylate?
The IUPAC name of methyl 1-(3,4-dimethylbenzoyl)piperidine-3-carboxylate (CID 56593212) is methyl 1-(3,4-dimethylbenzoyl)piperidine-3-carboxylate.
What is the SMILES notation for methyl 1-(3,4-dimethylbenzoyl)piperidine-3-carboxylate?
The canonical SMILES for methyl 1-(3,4-dimethylbenzoyl)piperidine-3-carboxylate is COC(=O)C1CCCN(C(=O)c2ccc(C)c(C)c2)C1.
What is the InChIKey of methyl 1-(3,4-dimethylbenzoyl)piperidine-3-carboxylate?
The InChIKey is KANXMJVNNVVMSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-11-6-7-13(9-12(11)2)15(18)17-8-4-5-14(10-17)16(19)20-3/h6-7,9,14H,4-5,8,10H2,1-3H3.
What are the key properties of methyl 1-(3,4-dimethylbenzoyl)piperidine-3-carboxylate?
methyl 1-(3,4-dimethylbenzoyl)piperidine-3-carboxylate has a molecular weight of 275.35 g/mol, XLogP of 2.33, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(3,4-dimethylbenzoyl)piperidine-3-carboxylate is sourced from PubChem (CID 56593212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).