ethyl (3R)-1-(2,4-dimethylbenzoyl)piperidine-3-carboxylate

C17H23NO3 — CID 81338523

IUPACethyl (3R)-1-(2,4-dimethylbenzoyl)piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(C(=O)c2ccc(C)cc2C)C1
InChIInChI=1S/C17H23NO3/c1-4-21-17(20)14-6-5-9-18(11-14)16(19)15-8-7-12(2)10-13(15)3/h7-8,10,14H,4-6,9,11H2,1-3H3/t14-/m1/s1
InChIKeyHRYNVYBZVAVUCK-CQSZACIVSA-N
MW289.38 g/mol
LogP2.72
Rot. Bonds3

About ethyl (3R)-1-(2,4-dimethylbenzoyl)piperidine-3-carboxylate

ethyl (3R)-1-(2,4-dimethylbenzoyl)piperidine-3-carboxylate (PubChem CID 81338523) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is ethyl (3R)-1-(2,4-dimethylbenzoyl)piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-1-(2,4-dimethylbenzoyl)piperidine-3-carboxylate
PubChem CID81338523
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Nameethyl (3R)-1-(2,4-dimethylbenzoyl)piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(C(=O)c2ccc(C)cc2C)C1
InChIInChI=1S/C17H23NO3/c1-4-21-17(20)14-6-5-9-18(11-14)16(19)15-8-7-12(2)10-13(15)3/h7-8,10,14H,4-6,9,11H2,1-3H3/t14-/m1/s1
InChIKeyHRYNVYBZVAVUCK-CQSZACIVSA-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 1-(2-fluoro-4-methylbenzoyl)piperidine-3-carboxylate
CID 79765192
ethyl (3S)-1-(2-methylbenzoyl)piperidine-3-carboxylate
CID 81345354
ethyl 1-(2,4-difluorobenzoyl)piperidine-3-carboxylate
CID 43404470
ethyl (3R)-1-(2,4-difluorobenzoyl)piperidine-3-carboxylate
CID 81338657
ethyl (3R)-1-(2,3-dimethylbenzoyl)piperidine-3-carboxylate
CID 81338799
N-(2-aminoethyl)-1-(2,4-dimethylbenzoyl)piperidine-3-carboxamide
CID 119480898
ethyl (3S)-1-[2-(2,4-dimethylphenoxy)acetyl]piperidine-3-carboxylate
CID 51969349
ethyl (3S)-1-(2,6-dimethylbenzoyl)piperidine-3-carboxylate
CID 103783546
ethyl (3R)-1-(3-chloro-2-methylbenzoyl)piperidine-3-carboxylate
CID 107098532
ethyl 1-(2-methylfuran-3-carbonyl)piperidine-3-carboxylate
CID 43406992
ethyl (3S)-1-(2-iodobenzoyl)piperidine-3-carboxylate
CID 1345981
ethyl (3R)-1-(3,5-dimethyl-1-benzofuran-2-carbonyl)piperidine-3-carboxylate
CID 42242316

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-1-(2,4-dimethylbenzoyl)piperidine-3-carboxylate?
The IUPAC name of ethyl (3R)-1-(2,4-dimethylbenzoyl)piperidine-3-carboxylate (CID 81338523) is ethyl (3R)-1-(2,4-dimethylbenzoyl)piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3R)-1-(2,4-dimethylbenzoyl)piperidine-3-carboxylate?
The canonical SMILES for ethyl (3R)-1-(2,4-dimethylbenzoyl)piperidine-3-carboxylate is CCOC(=O)[C@@H]1CCCN(C(=O)c2ccc(C)cc2C)C1.
What is the InChIKey of ethyl (3R)-1-(2,4-dimethylbenzoyl)piperidine-3-carboxylate?
The InChIKey is HRYNVYBZVAVUCK-CQSZACIVSA-N. The full InChI is InChI=1S/C17H23NO3/c1-4-21-17(20)14-6-5-9-18(11-14)16(19)15-8-7-12(2)10-13(15)3/h7-8,10,14H,4-6,9,11H2,1-3H3/t14-/m1/s1.
What are the key properties of ethyl (3R)-1-(2,4-dimethylbenzoyl)piperidine-3-carboxylate?
ethyl (3R)-1-(2,4-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 (3R)-1-(2,4-dimethylbenzoyl)piperidine-3-carboxylate is sourced from PubChem (CID 81338523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).