ethyl (3R)-1-(2,6-dimethylpyrimidine-4-carbonyl)-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate

C23H29N3O4 — CID 25279953

IUPACethyl (3R)-1-(2,6-dimethylpyrimidine-4-carbonyl)-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@]1(Cc2cccc(OC)c2)CCCN(C(=O)c2cc(C)nc(C)n2)C1
InChIInChI=1S/C23H29N3O4/c1-5-30-22(28)23(14-18-8-6-9-19(13-18)29-4)10-7-11-26(15-23)21(27)20-12-16(2)24-17(3)25-20/h6,8-9,12-13H,5,7,10-11,14-15H2,1-4H3/t23-/m1/s1
InChIKeyUTNBBIPLLQGTOZ-HSZRJFAPSA-N
MW411.50 g/mol
LogP3.13
Rot. Bonds6

About ethyl (3R)-1-(2,6-dimethylpyrimidine-4-carbonyl)-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate

ethyl (3R)-1-(2,6-dimethylpyrimidine-4-carbonyl)-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate (PubChem CID 25279953) has the molecular formula C23H29N3O4 and a molecular weight of 411.50 g/mol. Its IUPAC name is ethyl (3R)-1-(2,6-dimethylpyrimidine-4-carbonyl)-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-1-(2,6-dimethylpyrimidine-4-carbonyl)-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate
PubChem CID25279953
Molecular FormulaC23H29N3O4
Molecular Weight411.50 g/mol
Exact Mass411.22
IUPAC Nameethyl (3R)-1-(2,6-dimethylpyrimidine-4-carbonyl)-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@]1(Cc2cccc(OC)c2)CCCN(C(=O)c2cc(C)nc(C)n2)C1
InChIInChI=1S/C23H29N3O4/c1-5-30-22(28)23(14-18-8-6-9-19(13-18)29-4)10-7-11-26(15-23)21(27)20-12-16(2)24-17(3)25-20/h6,8-9,12-13H,5,7,10-11,14-15H2,1-4H3/t23-/m1/s1
InChIKeyUTNBBIPLLQGTOZ-HSZRJFAPSA-N
XLogP3.13
TPSA81.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl (3S)-3-[(3-methoxyphenyl)methyl]-1-(pyridine-4-carbonyl)piperidine-3-carboxylate
CID 25371387
ethyl (3S)-1-(2,6-dimethylpyrimidine-4-carbonyl)-3-(2-phenylethyl)piperidine-3-carboxylate
CID 25476752
ethyl (3R)-1-(2,5-dimethylfuran-3-carbonyl)-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate
CID 42095434
ethyl (3R)-3-[(3-methoxyphenyl)methyl]-1-(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)piperidine-3-carboxylate
CID 25370338
ethyl (3S)-3-[(3-methoxyphenyl)methyl]-1-(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)piperidine-3-carboxylate
CID 25370341
ethyl 3-[(3-methoxyphenyl)methyl]-1-(2-pyridin-4-ylsulfanylacetyl)piperidine-3-carboxylate
CID 45181438
ethyl 1-[2-(2-methoxyphenoxy)acetyl]-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate
CID 45201961
ethyl (3R)-3-[(3-methoxyphenyl)methyl]-1-(pyridin-4-ylmethyl)piperidine-3-carboxylate
CID 42395681
ethyl 3-[(3-methoxyphenyl)methyl]-1-[(5-methyl-1H-pyrazol-3-yl)methyl]piperidine-3-carboxylate
CID 45180380
ethyl (3R)-3-[(3-methoxyphenyl)methyl]-1-[(1-methylpyrazol-4-yl)methyl]piperidine-3-carboxylate
CID 42345116
ethyl (3R)-3-[(3-chlorophenyl)methyl]-1-(6-methylimidazo[1,2-a]pyridine-2-carbonyl)piperidine-3-carboxylate
CID 25278619
ethyl (3S)-1-[(1-ethylpyrazol-4-yl)methyl]-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate
CID 42217106

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-1-(2,6-dimethylpyrimidine-4-carbonyl)-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3R)-1-(2,6-dimethylpyrimidine-4-carbonyl)-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate (CID 25279953) is ethyl (3R)-1-(2,6-dimethylpyrimidine-4-carbonyl)-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3R)-1-(2,6-dimethylpyrimidine-4-carbonyl)-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3R)-1-(2,6-dimethylpyrimidine-4-carbonyl)-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate is CCOC(=O)[C@@]1(Cc2cccc(OC)c2)CCCN(C(=O)c2cc(C)nc(C)n2)C1.
What is the InChIKey of ethyl (3R)-1-(2,6-dimethylpyrimidine-4-carbonyl)-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate?
The InChIKey is UTNBBIPLLQGTOZ-HSZRJFAPSA-N. The full InChI is InChI=1S/C23H29N3O4/c1-5-30-22(28)23(14-18-8-6-9-19(13-18)29-4)10-7-11-26(15-23)21(27)20-12-16(2)24-17(3)25-20/h6,8-9,12-13H,5,7,10-11,14-15H2,1-4H3/t23-/m1/s1.
What are the key properties of ethyl (3R)-1-(2,6-dimethylpyrimidine-4-carbonyl)-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate?
ethyl (3R)-1-(2,6-dimethylpyrimidine-4-carbonyl)-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate has a molecular weight of 411.50 g/mol, XLogP of 3.13, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-1-(2,6-dimethylpyrimidine-4-carbonyl)-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate is sourced from PubChem (CID 25279953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).