ethyl 3-cyclopropyl-3-[3-[[1-[5-ethyl-2-(1,3-oxazol-2-ylcarbamoyl)phenyl]piperidin-4-yl]methoxy]phenyl]propanoate

C32H39N3O5 — CID 121294638

IUPACethyl 3-cyclopropyl-3-[3-[[1-[5-ethyl-2-(1,3-oxazol-2-ylcarbamoyl)phenyl]piperidin-4-yl]methoxy]phenyl]propanoate
SMILESCCOC(=O)CC(c1cccc(OCC2CCN(c3cc(CC)ccc3C(=O)Nc3ncco3)CC2)c1)C1CC1
InChIInChI=1S/C32H39N3O5/c1-3-22-8-11-27(31(37)34-32-33-14-17-39-32)29(18-22)35-15-12-23(13-16-35)21-40-26-7-5-6-25(19-26)28(24-9-10-24)20-30(36)38-4-2/h5-8,11,14,17-19,23-24,28H,3-4,9-10,12-13,15-16,20-21H2,1-2H3,(H,33,34,37)
InChIKeySCUVDMSQHXGZTE-UHFFFAOYSA-N
MW545.68 g/mol
LogP6.23
Rot. Bonds12

About ethyl 3-cyclopropyl-3-[3-[[1-[5-ethyl-2-(1,3-oxazol-2-ylcarbamoyl)phenyl]piperidin-4-yl]methoxy]phenyl]propanoate

ethyl 3-cyclopropyl-3-[3-[[1-[5-ethyl-2-(1,3-oxazol-2-ylcarbamoyl)phenyl]piperidin-4-yl]methoxy]phenyl]propanoate (PubChem CID 121294638) has the molecular formula C32H39N3O5 and a molecular weight of 545.68 g/mol. Its IUPAC name is ethyl 3-cyclopropyl-3-[3-[[1-[5-ethyl-2-(1,3-oxazol-2-ylcarbamoyl)phenyl]piperidin-4-yl]methoxy]phenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-cyclopropyl-3-[3-[[1-[5-ethyl-2-(1,3-oxazol-2-ylcarbamoyl)phenyl]piperidin-4-yl]methoxy]phenyl]propanoate
PubChem CID121294638
Molecular FormulaC32H39N3O5
Molecular Weight545.68 g/mol
Exact Mass545.29
IUPAC Nameethyl 3-cyclopropyl-3-[3-[[1-[5-ethyl-2-(1,3-oxazol-2-ylcarbamoyl)phenyl]piperidin-4-yl]methoxy]phenyl]propanoate
SMILESCCOC(=O)CC(c1cccc(OCC2CCN(c3cc(CC)ccc3C(=O)Nc3ncco3)CC2)c1)C1CC1
InChIInChI=1S/C32H39N3O5/c1-3-22-8-11-27(31(37)34-32-33-14-17-39-32)29(18-22)35-15-12-23(13-16-35)21-40-26-7-5-6-25(19-26)28(24-9-10-24)20-30(36)38-4-2/h5-8,11,14,17-19,23-24,28H,3-4,9-10,12-13,15-16,20-21H2,1-2H3,(H,33,34,37)
InChIKeySCUVDMSQHXGZTE-UHFFFAOYSA-N
XLogP6.23
TPSA93.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.68
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 3-[3-[[1-[2-[(3-cyanophenyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropylpropanoate
CID 121294903
3-cyclopropyl-3-[3-[[1-[2-[2,2-dimethylpropyl-(4-methyl-2-pyridinyl)carbamoyl]-5-ethylphenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid
CID 121294361
3-[3-[[1-[2-[(3-chlorophenyl)-(2,2-dimethylpropyl)carbamoyl]-5-ethylphenyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid
CID 121294522
3-[3-[[1-[2-(cyclohexylcarbamoyl)-5-hydroxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid
CID 134388844
3-[3-[[1-[2-(benzylcarbamoyl)-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid
CID 121294224
3-cyclopropyl-3-[3-[[1-[2-[ethyl(pyridin-2-yl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid
CID 121294298
3-[3-[[1-[2-[amino-(2-methylphenyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropyl-N-oxopropanamide
CID 121400165
3-cyclopropyl-3-[3-[[1-[5-hydroxy-2-(piperidine-1-carbonyl)phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid
CID 134388807
3-cyclopropyl-3-[3-[[1-[2-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid
CID 121294704
3-[3-[[1-[2-[butyl(methyl)carbamoyl]-5-hydroxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid
CID 163922864
3-[3-[[1-[2-(2-cyclohexylethylcarbamoyl)-5-hydroxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid
CID 134388692
4-[[3-(1-cyclopropylpropyl)phenoxy]methyl]-1-[2-(4,4-dimethylpentyl)-5-ethylphenyl]piperidine
CID 146337287

Frequently Asked Questions

What is the IUPAC name of ethyl 3-cyclopropyl-3-[3-[[1-[5-ethyl-2-(1,3-oxazol-2-ylcarbamoyl)phenyl]piperidin-4-yl]methoxy]phenyl]propanoate?
The IUPAC name of ethyl 3-cyclopropyl-3-[3-[[1-[5-ethyl-2-(1,3-oxazol-2-ylcarbamoyl)phenyl]piperidin-4-yl]methoxy]phenyl]propanoate (CID 121294638) is ethyl 3-cyclopropyl-3-[3-[[1-[5-ethyl-2-(1,3-oxazol-2-ylcarbamoyl)phenyl]piperidin-4-yl]methoxy]phenyl]propanoate.
What is the SMILES notation for ethyl 3-cyclopropyl-3-[3-[[1-[5-ethyl-2-(1,3-oxazol-2-ylcarbamoyl)phenyl]piperidin-4-yl]methoxy]phenyl]propanoate?
The canonical SMILES for ethyl 3-cyclopropyl-3-[3-[[1-[5-ethyl-2-(1,3-oxazol-2-ylcarbamoyl)phenyl]piperidin-4-yl]methoxy]phenyl]propanoate is CCOC(=O)CC(c1cccc(OCC2CCN(c3cc(CC)ccc3C(=O)Nc3ncco3)CC2)c1)C1CC1.
What is the InChIKey of ethyl 3-cyclopropyl-3-[3-[[1-[5-ethyl-2-(1,3-oxazol-2-ylcarbamoyl)phenyl]piperidin-4-yl]methoxy]phenyl]propanoate?
The InChIKey is SCUVDMSQHXGZTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N3O5/c1-3-22-8-11-27(31(37)34-32-33-14-17-39-32)29(18-22)35-15-12-23(13-16-35)21-40-26-7-5-6-25(19-26)28(24-9-10-24)20-30(36)38-4-2/h5-8,11,14,17-19,23-24,28H,3-4,9-10,12-13,15-16,20-21H2,1-2H3,(H,33,34,37).
What are the key properties of ethyl 3-cyclopropyl-3-[3-[[1-[5-ethyl-2-(1,3-oxazol-2-ylcarbamoyl)phenyl]piperidin-4-yl]methoxy]phenyl]propanoate?
ethyl 3-cyclopropyl-3-[3-[[1-[5-ethyl-2-(1,3-oxazol-2-ylcarbamoyl)phenyl]piperidin-4-yl]methoxy]phenyl]propanoate has a molecular weight of 545.68 g/mol, XLogP of 6.23, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-cyclopropyl-3-[3-[[1-[5-ethyl-2-(1,3-oxazol-2-ylcarbamoyl)phenyl]piperidin-4-yl]methoxy]phenyl]propanoate is sourced from PubChem (CID 121294638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).