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

C34H37N3O8 — CID 135322117

IUPAC[(3S)-1-[(3R)-5-oxooxolane-3-carbonyl]piperidin-3-yl] 4-[1-(4-cyclopropylphenyl)-2-[(3-methyl-1,2-oxazole-4-carbonyl)amino]propoxy]benzoate
SMILESCc1nocc1C(=O)NC(C)C(Oc1ccc(C(=O)O[C@H]2CCCN(C(=O)[C@H]3COC(=O)C3)C2)cc1)c1ccc(C2CC2)cc1
InChIInChI=1S/C34H37N3O8/c1-20-29(19-43-36-20)32(39)35-21(2)31(24-9-7-23(8-10-24)22-5-6-22)44-27-13-11-25(12-14-27)34(41)45-28-4-3-15-37(17-28)33(40)26-16-30(38)42-18-26/h7-14,19,21-22,26,28,31H,3-6,15-18H2,1-2H3,(H,35,39)/t21?,26-,28+,31?/m1/s1
InChIKeyXSNFYARZTOOXDT-TWHJEEJFSA-N
MW615.68 g/mol
LogP4.51
Rot. Bonds10

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

[(3S)-1-[(3R)-5-oxooxolane-3-carbonyl]piperidin-3-yl] 4-[1-(4-cyclopropylphenyl)-2-[(3-methyl-1,2-oxazole-4-carbonyl)amino]propoxy]benzoate (PubChem CID 135322117) has the molecular formula C34H37N3O8 and a molecular weight of 615.68 g/mol. Its IUPAC name is [(3S)-1-[(3R)-5-oxooxolane-3-carbonyl]piperidin-3-yl] 4-[1-(4-cyclopropylphenyl)-2-[(3-methyl-1,2-oxazole-4-carbonyl)amino]propoxy]benzoate.

Molecular Properties

Compound Name[(3S)-1-[(3R)-5-oxooxolane-3-carbonyl]piperidin-3-yl] 4-[1-(4-cyclopropylphenyl)-2-[(3-methyl-1,2-oxazole-4-carbonyl)amino]propoxy]benzoate
PubChem CID135322117
Molecular FormulaC34H37N3O8
Molecular Weight615.68 g/mol
Exact Mass615.26
IUPAC Name[(3S)-1-[(3R)-5-oxooxolane-3-carbonyl]piperidin-3-yl] 4-[1-(4-cyclopropylphenyl)-2-[(3-methyl-1,2-oxazole-4-carbonyl)amino]propoxy]benzoate
SMILESCc1nocc1C(=O)NC(C)C(Oc1ccc(C(=O)O[C@H]2CCCN(C(=O)[C@H]3COC(=O)C3)C2)cc1)c1ccc(C2CC2)cc1
InChIInChI=1S/C34H37N3O8/c1-20-29(19-43-36-20)32(39)35-21(2)31(24-9-7-23(8-10-24)22-5-6-22)44-27-13-11-25(12-14-27)34(41)45-28-4-3-15-37(17-28)33(40)26-16-30(38)42-18-26/h7-14,19,21-22,26,28,31H,3-6,15-18H2,1-2H3,(H,35,39)/t21?,26-,28+,31?/m1/s1
InChIKeyXSNFYARZTOOXDT-TWHJEEJFSA-N
XLogP4.51
TPSA137.27 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.68
LogP ≤ 54.51
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-[(3-methyl-1,2-oxazole-4-carbonyl)amino]propoxy]benzoate?
The IUPAC name of [(3S)-1-[(3R)-5-oxooxolane-3-carbonyl]piperidin-3-yl] 4-[1-(4-cyclopropylphenyl)-2-[(3-methyl-1,2-oxazole-4-carbonyl)amino]propoxy]benzoate (CID 135322117) is [(3S)-1-[(3R)-5-oxooxolane-3-carbonyl]piperidin-3-yl] 4-[1-(4-cyclopropylphenyl)-2-[(3-methyl-1,2-oxazole-4-carbonyl)amino]propoxy]benzoate.
What is the SMILES notation for [(3S)-1-[(3R)-5-oxooxolane-3-carbonyl]piperidin-3-yl] 4-[1-(4-cyclopropylphenyl)-2-[(3-methyl-1,2-oxazole-4-carbonyl)amino]propoxy]benzoate?
The canonical SMILES for [(3S)-1-[(3R)-5-oxooxolane-3-carbonyl]piperidin-3-yl] 4-[1-(4-cyclopropylphenyl)-2-[(3-methyl-1,2-oxazole-4-carbonyl)amino]propoxy]benzoate is Cc1nocc1C(=O)NC(C)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-[(3-methyl-1,2-oxazole-4-carbonyl)amino]propoxy]benzoate?
The InChIKey is XSNFYARZTOOXDT-TWHJEEJFSA-N. The full InChI is InChI=1S/C34H37N3O8/c1-20-29(19-43-36-20)32(39)35-21(2)31(24-9-7-23(8-10-24)22-5-6-22)44-27-13-11-25(12-14-27)34(41)45-28-4-3-15-37(17-28)33(40)26-16-30(38)42-18-26/h7-14,19,21-22,26,28,31H,3-6,15-18H2,1-2H3,(H,35,39)/t21?,26-,28+,31?/m1/s1.
What are the key properties of [(3S)-1-[(3R)-5-oxooxolane-3-carbonyl]piperidin-3-yl] 4-[1-(4-cyclopropylphenyl)-2-[(3-methyl-1,2-oxazole-4-carbonyl)amino]propoxy]benzoate?
[(3S)-1-[(3R)-5-oxooxolane-3-carbonyl]piperidin-3-yl] 4-[1-(4-cyclopropylphenyl)-2-[(3-methyl-1,2-oxazole-4-carbonyl)amino]propoxy]benzoate has a molecular weight of 615.68 g/mol, XLogP of 4.51, 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-[(3-methyl-1,2-oxazole-4-carbonyl)amino]propoxy]benzoate is sourced from PubChem (CID 135322117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).