[(3S)-1-[(3R)-5-oxooxolane-3-carbonyl]piperidin-3-yl] 4-[1-(4-cyclopropylphenyl)-2-(1,2-oxazole-3-carbonylamino)propoxy]benzoate

C33H35N3O8 — CID 135322169

IUPAC[(3S)-1-[(3R)-5-oxooxolane-3-carbonyl]piperidin-3-yl] 4-[1-(4-cyclopropylphenyl)-2-(1,2-oxazole-3-carbonylamino)propoxy]benzoate
SMILESCC(NC(=O)c1ccon1)C(Oc1ccc(C(=O)O[C@H]2CCCN(C(=O)[C@H]3COC(=O)C3)C2)cc1)c1ccc(C2CC2)cc1
InChIInChI=1S/C33H35N3O8/c1-20(34-31(38)28-14-16-42-35-28)30(23-8-6-22(7-9-23)21-4-5-21)43-26-12-10-24(11-13-26)33(40)44-27-3-2-15-36(18-27)32(39)25-17-29(37)41-19-25/h6-14,16,20-21,25,27,30H,2-5,15,17-19H2,1H3,(H,34,38)/t20?,25-,27+,30?/m1/s1
InChIKeyCGTYYHISUUPUJN-XDGJHLRESA-N
MW601.66 g/mol
LogP4.20
Rot. Bonds10

About [(3S)-1-[(3R)-5-oxooxolane-3-carbonyl]piperidin-3-yl] 4-[1-(4-cyclopropylphenyl)-2-(1,2-oxazole-3-carbonylamino)propoxy]benzoate

[(3S)-1-[(3R)-5-oxooxolane-3-carbonyl]piperidin-3-yl] 4-[1-(4-cyclopropylphenyl)-2-(1,2-oxazole-3-carbonylamino)propoxy]benzoate (PubChem CID 135322169) has the molecular formula C33H35N3O8 and a molecular weight of 601.66 g/mol. Its IUPAC name is [(3S)-1-[(3R)-5-oxooxolane-3-carbonyl]piperidin-3-yl] 4-[1-(4-cyclopropylphenyl)-2-(1,2-oxazole-3-carbonylamino)propoxy]benzoate.

Molecular Properties

Compound Name[(3S)-1-[(3R)-5-oxooxolane-3-carbonyl]piperidin-3-yl] 4-[1-(4-cyclopropylphenyl)-2-(1,2-oxazole-3-carbonylamino)propoxy]benzoate
PubChem CID135322169
Molecular FormulaC33H35N3O8
Molecular Weight601.66 g/mol
Exact Mass601.24
IUPAC Name[(3S)-1-[(3R)-5-oxooxolane-3-carbonyl]piperidin-3-yl] 4-[1-(4-cyclopropylphenyl)-2-(1,2-oxazole-3-carbonylamino)propoxy]benzoate
SMILESCC(NC(=O)c1ccon1)C(Oc1ccc(C(=O)O[C@H]2CCCN(C(=O)[C@H]3COC(=O)C3)C2)cc1)c1ccc(C2CC2)cc1
InChIInChI=1S/C33H35N3O8/c1-20(34-31(38)28-14-16-42-35-28)30(23-8-6-22(7-9-23)21-4-5-21)43-26-12-10-24(11-13-26)33(40)44-27-3-2-15-36(18-27)32(39)25-17-29(37)41-19-25/h6-14,16,20-21,25,27,30H,2-5,15,17-19H2,1H3,(H,34,38)/t20?,25-,27+,30?/m1/s1
InChIKeyCGTYYHISUUPUJN-XDGJHLRESA-N
XLogP4.20
TPSA137.27 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.66
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [(3S)-1-[(3R)-5-oxooxolane-3-carbonyl]piperidin-3-yl] 4-[1-(4-cyclopropylphenyl)-2-(1,2-oxazole-3-carbonylamino)propoxy]benzoate?
The IUPAC name of [(3S)-1-[(3R)-5-oxooxolane-3-carbonyl]piperidin-3-yl] 4-[1-(4-cyclopropylphenyl)-2-(1,2-oxazole-3-carbonylamino)propoxy]benzoate (CID 135322169) is [(3S)-1-[(3R)-5-oxooxolane-3-carbonyl]piperidin-3-yl] 4-[1-(4-cyclopropylphenyl)-2-(1,2-oxazole-3-carbonylamino)propoxy]benzoate.
What is the SMILES notation for [(3S)-1-[(3R)-5-oxooxolane-3-carbonyl]piperidin-3-yl] 4-[1-(4-cyclopropylphenyl)-2-(1,2-oxazole-3-carbonylamino)propoxy]benzoate?
The canonical SMILES for [(3S)-1-[(3R)-5-oxooxolane-3-carbonyl]piperidin-3-yl] 4-[1-(4-cyclopropylphenyl)-2-(1,2-oxazole-3-carbonylamino)propoxy]benzoate is CC(NC(=O)c1ccon1)C(Oc1ccc(C(=O)O[C@H]2CCCN(C(=O)[C@H]3COC(=O)C3)C2)cc1)c1ccc(C2CC2)cc1.
What is the InChIKey of [(3S)-1-[(3R)-5-oxooxolane-3-carbonyl]piperidin-3-yl] 4-[1-(4-cyclopropylphenyl)-2-(1,2-oxazole-3-carbonylamino)propoxy]benzoate?
The InChIKey is CGTYYHISUUPUJN-XDGJHLRESA-N. The full InChI is InChI=1S/C33H35N3O8/c1-20(34-31(38)28-14-16-42-35-28)30(23-8-6-22(7-9-23)21-4-5-21)43-26-12-10-24(11-13-26)33(40)44-27-3-2-15-36(18-27)32(39)25-17-29(37)41-19-25/h6-14,16,20-21,25,27,30H,2-5,15,17-19H2,1H3,(H,34,38)/t20?,25-,27+,30?/m1/s1.
What are the key properties of [(3S)-1-[(3R)-5-oxooxolane-3-carbonyl]piperidin-3-yl] 4-[1-(4-cyclopropylphenyl)-2-(1,2-oxazole-3-carbonylamino)propoxy]benzoate?
[(3S)-1-[(3R)-5-oxooxolane-3-carbonyl]piperidin-3-yl] 4-[1-(4-cyclopropylphenyl)-2-(1,2-oxazole-3-carbonylamino)propoxy]benzoate has a molecular weight of 601.66 g/mol, XLogP of 4.20, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-[(3R)-5-oxooxolane-3-carbonyl]piperidin-3-yl] 4-[1-(4-cyclopropylphenyl)-2-(1,2-oxazole-3-carbonylamino)propoxy]benzoate is sourced from PubChem (CID 135322169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).