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

C24H30N2O5 — CID 92592803

IUPACethyl (3S)-3-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]-1-[(2S)-oxolane-2-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@]1(Cc2cc(-c3ccc(C)cc3)no2)CCCN(C(=O)[C@@H]2CCCO2)C1
InChIInChI=1S/C24H30N2O5/c1-3-29-23(28)24(11-5-12-26(16-24)22(27)21-6-4-13-30-21)15-19-14-20(25-31-19)18-9-7-17(2)8-10-18/h7-10,14,21H,3-6,11-13,15-16H2,1-2H3/t21-,24-/m0/s1
InChIKeyNAHFNQOCQVPENT-URXFXBBRSA-N
MW426.51 g/mol
LogP3.54
Rot. Bonds6

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

ethyl (3S)-3-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]-1-[(2S)-oxolane-2-carbonyl]piperidine-3-carboxylate (PubChem CID 92592803) has the molecular formula C24H30N2O5 and a molecular weight of 426.51 g/mol. Its IUPAC name is ethyl (3S)-3-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]-1-[(2S)-oxolane-2-carbonyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-3-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]-1-[(2S)-oxolane-2-carbonyl]piperidine-3-carboxylate
PubChem CID92592803
Molecular FormulaC24H30N2O5
Molecular Weight426.51 g/mol
Exact Mass426.22
IUPAC Nameethyl (3S)-3-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]-1-[(2S)-oxolane-2-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@]1(Cc2cc(-c3ccc(C)cc3)no2)CCCN(C(=O)[C@@H]2CCCO2)C1
InChIInChI=1S/C24H30N2O5/c1-3-29-23(28)24(11-5-12-26(16-24)22(27)21-6-4-13-30-21)15-19-14-20(25-31-19)18-9-7-17(2)8-10-18/h7-10,14,21H,3-6,11-13,15-16H2,1-2H3/t21-,24-/m0/s1
InChIKeyNAHFNQOCQVPENT-URXFXBBRSA-N
XLogP3.54
TPSA81.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.51
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

ethyl (3S)-3-[[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methyl]-1-[(2S)-oxolane-2-carbonyl]piperidine-3-carboxylate
CID 92592807
ethyl (3R)-1-(cyclopropanecarbonyl)-3-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]piperidine-3-carboxylate
CID 95853777
ethyl 3-[[3-(2-methylphenyl)-1,2-oxazol-5-yl]methyl]-1-(oxolane-2-carbonyl)piperidine-3-carboxylate
CID 110242680
ethyl 3-[[3-(2-fluorophenyl)-1,2-oxazol-5-yl]methyl]-1-(oxolane-2-carbonyl)piperidine-3-carboxylate
CID 110242675
ethyl (3R)-1-(cyclopentanecarbonyl)-3-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]piperidine-3-carboxylate
CID 95853755
ethyl (3S)-1-[(1S,2S)-2-methylcyclopropanecarbonyl]-3-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidine-3-carboxylate
CID 92592791
1-(cyclobutanecarbonyl)-N-ethyl-3-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]piperidine-3-carboxamide
CID 46974085
ethyl 1-(cyclopropanecarbonyl)-3-[[3-(2-fluorophenyl)-1,2-oxazol-5-yl]methyl]piperidine-3-carboxylate
CID 110234225
(3S)-1-(2-cyclopentylacetyl)-N-ethyl-3-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]piperidine-3-carboxamide
CID 95855546
ethyl (3S)-3-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]-1-(pyridin-2-ylmethyl)piperidine-3-carboxylate
CID 95853716
ethyl 3-[[3-(3-methylphenyl)-1,2-oxazol-5-yl]methyl]-1-(pyridine-2-carbonyl)piperidine-3-carboxylate
CID 110234241
ethyl 3-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-(oxolane-2-carbonyl)piperidine-3-carboxylate
CID 110215383

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]-1-[(2S)-oxolane-2-carbonyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3S)-3-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]-1-[(2S)-oxolane-2-carbonyl]piperidine-3-carboxylate (CID 92592803) is ethyl (3S)-3-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]-1-[(2S)-oxolane-2-carbonyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-3-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]-1-[(2S)-oxolane-2-carbonyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-3-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]-1-[(2S)-oxolane-2-carbonyl]piperidine-3-carboxylate is CCOC(=O)[C@]1(Cc2cc(-c3ccc(C)cc3)no2)CCCN(C(=O)[C@@H]2CCCO2)C1.
What is the InChIKey of ethyl (3S)-3-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]-1-[(2S)-oxolane-2-carbonyl]piperidine-3-carboxylate?
The InChIKey is NAHFNQOCQVPENT-URXFXBBRSA-N. The full InChI is InChI=1S/C24H30N2O5/c1-3-29-23(28)24(11-5-12-26(16-24)22(27)21-6-4-13-30-21)15-19-14-20(25-31-19)18-9-7-17(2)8-10-18/h7-10,14,21H,3-6,11-13,15-16H2,1-2H3/t21-,24-/m0/s1.
What are the key properties of ethyl (3S)-3-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]-1-[(2S)-oxolane-2-carbonyl]piperidine-3-carboxylate?
ethyl (3S)-3-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]-1-[(2S)-oxolane-2-carbonyl]piperidine-3-carboxylate has a molecular weight of 426.51 g/mol, XLogP of 3.54, 6 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-[(2S)-oxolane-2-carbonyl]piperidine-3-carboxylate is sourced from PubChem (CID 92592803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).