ethyl (3S)-3-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]-1-(pyridin-2-ylmethyl)piperidine-3-carboxylate

C25H29N3O3 — CID 95853716

IUPACethyl (3S)-3-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]-1-(pyridin-2-ylmethyl)piperidine-3-carboxylate
SMILESCCOC(=O)[C@]1(Cc2cc(-c3ccc(C)cc3)no2)CCCN(Cc2ccccn2)C1
InChIInChI=1S/C25H29N3O3/c1-3-30-24(29)25(12-6-14-28(18-25)17-21-7-4-5-13-26-21)16-22-15-23(27-31-22)20-10-8-19(2)9-11-20/h4-5,7-11,13,15H,3,6,12,14,16-18H2,1-2H3/t25-/m0/s1
InChIKeyBEKCLSSAUBVLQN-VWLOTQADSA-N
MW419.53 g/mol
LogP4.43
Rot. Bonds7

About ethyl (3S)-3-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]-1-(pyridin-2-ylmethyl)piperidine-3-carboxylate

ethyl (3S)-3-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]-1-(pyridin-2-ylmethyl)piperidine-3-carboxylate (PubChem CID 95853716) has the molecular formula C25H29N3O3 and a molecular weight of 419.53 g/mol. Its IUPAC name is ethyl (3S)-3-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]-1-(pyridin-2-ylmethyl)piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-3-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]-1-(pyridin-2-ylmethyl)piperidine-3-carboxylate
PubChem CID95853716
Molecular FormulaC25H29N3O3
Molecular Weight419.53 g/mol
Exact Mass419.22
IUPAC Nameethyl (3S)-3-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]-1-(pyridin-2-ylmethyl)piperidine-3-carboxylate
SMILESCCOC(=O)[C@]1(Cc2cc(-c3ccc(C)cc3)no2)CCCN(Cc2ccccn2)C1
InChIInChI=1S/C25H29N3O3/c1-3-30-24(29)25(12-6-14-28(18-25)17-21-7-4-5-13-26-21)16-22-15-23(27-31-22)20-10-8-19(2)9-11-20/h4-5,7-11,13,15H,3,6,12,14,16-18H2,1-2H3/t25-/m0/s1
InChIKeyBEKCLSSAUBVLQN-VWLOTQADSA-N
XLogP4.43
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl (3S)-3-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]-1-(pyridin-2-ylmethyl)piperidine-3-carboxylate with MolForge

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Related Compounds

ethyl (3S)-3-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]-1-(pyridin-4-ylmethyl)piperidine-3-carboxylate
CID 95853676
ethyl 3-[[3-(3-methylphenyl)-1,2-oxazol-5-yl]methyl]-1-(pyridine-2-carbonyl)piperidine-3-carboxylate
CID 110234241
ethyl 3-(2-methoxyethyl)-1-(pyridin-2-ylmethyl)piperidine-3-carboxylate
CID 45180720
ethyl (3R)-1-(cyclopropanecarbonyl)-3-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]piperidine-3-carboxylate
CID 95853777
ethyl (3S)-3-(2-phenylethyl)-1-(pyridin-2-ylmethyl)piperidine-3-carboxylate
CID 42291340
ethyl (3S)-3-[[3-(3-fluorophenyl)-1,2-oxazol-5-yl]methyl]-1-(pyridin-3-ylmethyl)piperidine-3-carboxylate
CID 95853666
ethyl 3-[[3-(3-fluorophenyl)-1,2-oxazol-5-yl]methyl]-1-(pyridine-2-carbonyl)piperidine-3-carboxylate
CID 110234228
ethyl (3S)-3-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]-1-[(2S)-oxolane-2-carbonyl]piperidine-3-carboxylate
CID 92592803
ethyl (3S)-1-[(1S,2S)-2-methylcyclopropanecarbonyl]-3-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidine-3-carboxylate
CID 92592791
ethyl 4-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]-1-(pyridine-2-carbonyl)piperidine-4-carboxylate
CID 95853639
ethyl 1-[(3-hydroxyphenyl)methyl]-4-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]piperidine-4-carboxylate
CID 95853617
ethyl (3S)-3-[[3-(2-fluorophenyl)-1,2-oxazol-5-yl]methyl]-1-[(3-methylimidazol-4-yl)methyl]piperidine-3-carboxylate
CID 95853664

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]-1-(pyridin-2-ylmethyl)piperidine-3-carboxylate?
The IUPAC name of ethyl (3S)-3-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]-1-(pyridin-2-ylmethyl)piperidine-3-carboxylate (CID 95853716) is ethyl (3S)-3-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]-1-(pyridin-2-ylmethyl)piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-3-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]-1-(pyridin-2-ylmethyl)piperidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-3-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]-1-(pyridin-2-ylmethyl)piperidine-3-carboxylate is CCOC(=O)[C@]1(Cc2cc(-c3ccc(C)cc3)no2)CCCN(Cc2ccccn2)C1.
What is the InChIKey of ethyl (3S)-3-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]-1-(pyridin-2-ylmethyl)piperidine-3-carboxylate?
The InChIKey is BEKCLSSAUBVLQN-VWLOTQADSA-N. The full InChI is InChI=1S/C25H29N3O3/c1-3-30-24(29)25(12-6-14-28(18-25)17-21-7-4-5-13-26-21)16-22-15-23(27-31-22)20-10-8-19(2)9-11-20/h4-5,7-11,13,15H,3,6,12,14,16-18H2,1-2H3/t25-/m0/s1.
What are the key properties of ethyl (3S)-3-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]-1-(pyridin-2-ylmethyl)piperidine-3-carboxylate?
ethyl (3S)-3-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]-1-(pyridin-2-ylmethyl)piperidine-3-carboxylate has a molecular weight of 419.53 g/mol, XLogP of 4.43, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]-1-(pyridin-2-ylmethyl)piperidine-3-carboxylate is sourced from PubChem (CID 95853716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).