ethyl (3S)-1-(2,6-dimethylpyrimidine-4-carbonyl)-3-(2-phenylethyl)piperidine-3-carboxylate

C23H29N3O3 — CID 25476752

IUPACethyl (3S)-1-(2,6-dimethylpyrimidine-4-carbonyl)-3-(2-phenylethyl)piperidine-3-carboxylate
SMILESCCOC(=O)[C@@]1(CCc2ccccc2)CCCN(C(=O)c2cc(C)nc(C)n2)C1
InChIInChI=1S/C23H29N3O3/c1-4-29-22(28)23(13-11-19-9-6-5-7-10-19)12-8-14-26(16-23)21(27)20-15-17(2)24-18(3)25-20/h5-7,9-10,15H,4,8,11-14,16H2,1-3H3/t23-/m1/s1
InChIKeyHXRDTDBFPXQJMF-HSZRJFAPSA-N
MW395.50 g/mol
LogP3.51
Rot. Bonds6

About ethyl (3S)-1-(2,6-dimethylpyrimidine-4-carbonyl)-3-(2-phenylethyl)piperidine-3-carboxylate

ethyl (3S)-1-(2,6-dimethylpyrimidine-4-carbonyl)-3-(2-phenylethyl)piperidine-3-carboxylate (PubChem CID 25476752) has the molecular formula C23H29N3O3 and a molecular weight of 395.50 g/mol. Its IUPAC name is ethyl (3S)-1-(2,6-dimethylpyrimidine-4-carbonyl)-3-(2-phenylethyl)piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-(2,6-dimethylpyrimidine-4-carbonyl)-3-(2-phenylethyl)piperidine-3-carboxylate
PubChem CID25476752
Molecular FormulaC23H29N3O3
Molecular Weight395.50 g/mol
Exact Mass395.22
IUPAC Nameethyl (3S)-1-(2,6-dimethylpyrimidine-4-carbonyl)-3-(2-phenylethyl)piperidine-3-carboxylate
SMILESCCOC(=O)[C@@]1(CCc2ccccc2)CCCN(C(=O)c2cc(C)nc(C)n2)C1
InChIInChI=1S/C23H29N3O3/c1-4-29-22(28)23(13-11-19-9-6-5-7-10-19)12-8-14-26(16-23)21(27)20-15-17(2)24-18(3)25-20/h5-7,9-10,15H,4,8,11-14,16H2,1-3H3/t23-/m1/s1
InChIKeyHXRDTDBFPXQJMF-HSZRJFAPSA-N
XLogP3.51
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (3R)-1-(2,6-dimethylpyrimidine-4-carbonyl)-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate
CID 25279953
ethyl 3-(2-phenylethyl)-1-(pyrazine-2-carbonyl)piperidine-3-carboxylate
CID 45241974
ethyl (3S)-1-(1H-indole-5-carbonyl)-3-(2-phenylethyl)piperidine-3-carboxylate
CID 26334422
ethyl 3-(3-phenylpropyl)-1-(pyrazine-2-carbonyl)piperidine-3-carboxylate
CID 45241636
ethyl (3S)-1-(5-methoxyfuran-2-carbonyl)-3-(2-phenylethyl)piperidine-3-carboxylate
CID 42516014
ethyl 3-(3-phenylpropyl)-1-(pyrazolo[1,5-a]pyrimidine-2-carbonyl)piperidine-3-carboxylate
CID 45246320
ethyl 1-(2-methylpyrazole-3-carbonyl)-3-(3-phenylpropyl)piperidine-3-carboxylate
CID 45245881
ethyl 1-[3-(benzimidazol-1-yl)propanoyl]-3-(2-phenylethyl)piperidine-3-carboxylate
CID 45204825
ethyl (3R)-3-(2-phenoxyethyl)-1-(pyrazine-2-carbonyl)piperidine-3-carboxylate
CID 42212234
ethyl (3R)-1-(1-methyl-3-propan-2-ylpyrazole-5-carbonyl)-3-(3-phenylpropyl)piperidine-3-carboxylate
CID 42115031
ethyl (3S)-1-(2-methoxyacetyl)-3-(3-phenylpropyl)piperidine-3-carboxylate
CID 42384189
(2,6-dimethylpyrimidin-4-yl)-[(3R)-3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]methanone
CID 97138865

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-(2,6-dimethylpyrimidine-4-carbonyl)-3-(2-phenylethyl)piperidine-3-carboxylate?
The IUPAC name of ethyl (3S)-1-(2,6-dimethylpyrimidine-4-carbonyl)-3-(2-phenylethyl)piperidine-3-carboxylate (CID 25476752) is ethyl (3S)-1-(2,6-dimethylpyrimidine-4-carbonyl)-3-(2-phenylethyl)piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-1-(2,6-dimethylpyrimidine-4-carbonyl)-3-(2-phenylethyl)piperidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-1-(2,6-dimethylpyrimidine-4-carbonyl)-3-(2-phenylethyl)piperidine-3-carboxylate is CCOC(=O)[C@@]1(CCc2ccccc2)CCCN(C(=O)c2cc(C)nc(C)n2)C1.
What is the InChIKey of ethyl (3S)-1-(2,6-dimethylpyrimidine-4-carbonyl)-3-(2-phenylethyl)piperidine-3-carboxylate?
The InChIKey is HXRDTDBFPXQJMF-HSZRJFAPSA-N. The full InChI is InChI=1S/C23H29N3O3/c1-4-29-22(28)23(13-11-19-9-6-5-7-10-19)12-8-14-26(16-23)21(27)20-15-17(2)24-18(3)25-20/h5-7,9-10,15H,4,8,11-14,16H2,1-3H3/t23-/m1/s1.
What are the key properties of ethyl (3S)-1-(2,6-dimethylpyrimidine-4-carbonyl)-3-(2-phenylethyl)piperidine-3-carboxylate?
ethyl (3S)-1-(2,6-dimethylpyrimidine-4-carbonyl)-3-(2-phenylethyl)piperidine-3-carboxylate has a molecular weight of 395.50 g/mol, XLogP of 3.51, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-1-(2,6-dimethylpyrimidine-4-carbonyl)-3-(2-phenylethyl)piperidine-3-carboxylate is sourced from PubChem (CID 25476752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).