ethyl (3S)-1-(2,6-dimethylbenzoyl)piperidine-3-carboxylate

C17H23NO3 — CID 103783546

IUPACethyl (3S)-1-(2,6-dimethylbenzoyl)piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(C(=O)c2c(C)cccc2C)C1
InChIInChI=1S/C17H23NO3/c1-4-21-17(20)14-9-6-10-18(11-14)16(19)15-12(2)7-5-8-13(15)3/h5,7-8,14H,4,6,9-11H2,1-3H3/t14-/m0/s1
InChIKeyYSBSEUWUKMIUSQ-AWEZNQCLSA-N
MW289.38 g/mol
LogP2.72
Rot. Bonds3

About ethyl (3S)-1-(2,6-dimethylbenzoyl)piperidine-3-carboxylate

ethyl (3S)-1-(2,6-dimethylbenzoyl)piperidine-3-carboxylate (PubChem CID 103783546) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is ethyl (3S)-1-(2,6-dimethylbenzoyl)piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-(2,6-dimethylbenzoyl)piperidine-3-carboxylate
PubChem CID103783546
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Nameethyl (3S)-1-(2,6-dimethylbenzoyl)piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(C(=O)c2c(C)cccc2C)C1
InChIInChI=1S/C17H23NO3/c1-4-21-17(20)14-9-6-10-18(11-14)16(19)15-12(2)7-5-8-13(15)3/h5,7-8,14H,4,6,9-11H2,1-3H3/t14-/m0/s1
InChIKeyYSBSEUWUKMIUSQ-AWEZNQCLSA-N
XLogP2.72
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (3R)-1-(2,3-dimethylbenzoyl)piperidine-3-carboxylate
CID 81338799
ethyl (3S)-1-(2-methylbenzoyl)piperidine-3-carboxylate
CID 81345354
ethyl (3R)-1-(3-chloro-2-methylbenzoyl)piperidine-3-carboxylate
CID 107098532
ethyl 1-(6-methylpyridine-2-carbonyl)piperidine-3-carboxylate
CID 43423232
ethyl (3R)-1-(3-bromo-2-fluorobenzoyl)piperidine-3-carboxylate
CID 106548126
ethyl (3S)-1-[(2,3-dimethylphenyl)carbamoyl]piperidine-3-carboxylate
CID 94172269
ethyl (3R)-1-(pyridine-4-carbonyl)piperidine-3-carboxylate
CID 81344217
ethyl 1-(2-methyl-1H-indole-3-carbonyl)piperidine-3-carboxylate
CID 51112478
ethyl (3S)-1-(2-iodobenzoyl)piperidine-3-carboxylate
CID 1345981
ethyl (3R)-1-(1-methylpyrrole-2-carbonyl)piperidine-3-carboxylate
CID 81344401
ethyl (3R)-1-(4-benzoylbenzoyl)piperidine-3-carboxylate
CID 30283825
ethyl (3R)-1-(2,4-dimethylbenzoyl)piperidine-3-carboxylate
CID 81338523

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-(2,6-dimethylbenzoyl)piperidine-3-carboxylate?
The IUPAC name of ethyl (3S)-1-(2,6-dimethylbenzoyl)piperidine-3-carboxylate (CID 103783546) is ethyl (3S)-1-(2,6-dimethylbenzoyl)piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-1-(2,6-dimethylbenzoyl)piperidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-1-(2,6-dimethylbenzoyl)piperidine-3-carboxylate is CCOC(=O)[C@H]1CCCN(C(=O)c2c(C)cccc2C)C1.
What is the InChIKey of ethyl (3S)-1-(2,6-dimethylbenzoyl)piperidine-3-carboxylate?
The InChIKey is YSBSEUWUKMIUSQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H23NO3/c1-4-21-17(20)14-9-6-10-18(11-14)16(19)15-12(2)7-5-8-13(15)3/h5,7-8,14H,4,6,9-11H2,1-3H3/t14-/m0/s1.
What are the key properties of ethyl (3S)-1-(2,6-dimethylbenzoyl)piperidine-3-carboxylate?
ethyl (3S)-1-(2,6-dimethylbenzoyl)piperidine-3-carboxylate has a molecular weight of 289.38 g/mol, XLogP of 2.72, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-1-(2,6-dimethylbenzoyl)piperidine-3-carboxylate is sourced from PubChem (CID 103783546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).