[1-(1,2-oxazol-3-ylamino)-1-oxo-3-piperidin-4-ylpropan-2-yl] 2-cyclohexyl-2-hydroxy-2-phenylacetate;hydrobromide

C25H34BrN3O5 — CID 173163830

IUPAC[1-(1,2-oxazol-3-ylamino)-1-oxo-3-piperidin-4-ylpropan-2-yl] 2-cyclohexyl-2-hydroxy-2-phenylacetate;hydrobromide
SMILESBr.O=C(Nc1ccon1)C(CC1CCNCC1)OC(=O)C(O)(c1ccccc1)C1CCCCC1
InChIInChI=1S/C25H33N3O5.BrH/c29-23(27-22-13-16-32-28-22)21(17-18-11-14-26-15-12-18)33-24(30)25(31,19-7-3-1-4-8-19)20-9-5-2-6-10-20;/h1,3-4,7-8,13,16,18,20-21,26,31H,2,5-6,9-12,14-15,17H2,(H,27,28,29);1H
InChIKeyBLAFCKLXAYRXSK-UHFFFAOYSA-N
MW536.47 g/mol
LogP3.96
Rot. Bonds8

About [1-(1,2-oxazol-3-ylamino)-1-oxo-3-piperidin-4-ylpropan-2-yl] 2-cyclohexyl-2-hydroxy-2-phenylacetate;hydrobromide

[1-(1,2-oxazol-3-ylamino)-1-oxo-3-piperidin-4-ylpropan-2-yl] 2-cyclohexyl-2-hydroxy-2-phenylacetate;hydrobromide (PubChem CID 173163830) has the molecular formula C25H34BrN3O5 and a molecular weight of 536.47 g/mol. Its IUPAC name is [1-(1,2-oxazol-3-ylamino)-1-oxo-3-piperidin-4-ylpropan-2-yl] 2-cyclohexyl-2-hydroxy-2-phenylacetate;hydrobromide.

Molecular Properties

Compound Name[1-(1,2-oxazol-3-ylamino)-1-oxo-3-piperidin-4-ylpropan-2-yl] 2-cyclohexyl-2-hydroxy-2-phenylacetate;hydrobromide
PubChem CID173163830
Molecular FormulaC25H34BrN3O5
Molecular Weight536.47 g/mol
Exact Mass535.17
IUPAC Name[1-(1,2-oxazol-3-ylamino)-1-oxo-3-piperidin-4-ylpropan-2-yl] 2-cyclohexyl-2-hydroxy-2-phenylacetate;hydrobromide
SMILESBr.O=C(Nc1ccon1)C(CC1CCNCC1)OC(=O)C(O)(c1ccccc1)C1CCCCC1
InChIInChI=1S/C25H33N3O5.BrH/c29-23(27-22-13-16-32-28-22)21(17-18-11-14-26-15-12-18)33-24(30)25(31,19-7-3-1-4-8-19)20-9-5-2-6-10-20;/h1,3-4,7-8,13,16,18,20-21,26,31H,2,5-6,9-12,14-15,17H2,(H,27,28,29);1H
InChIKeyBLAFCKLXAYRXSK-UHFFFAOYSA-N
XLogP3.96
TPSA113.69 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.47
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [1-(1,2-oxazol-3-ylamino)-1-oxo-3-piperidin-4-ylpropan-2-yl] 2-cyclohexyl-2-hydroxy-2-phenylacetate;hydrobromide?
The IUPAC name of [1-(1,2-oxazol-3-ylamino)-1-oxo-3-piperidin-4-ylpropan-2-yl] 2-cyclohexyl-2-hydroxy-2-phenylacetate;hydrobromide (CID 173163830) is [1-(1,2-oxazol-3-ylamino)-1-oxo-3-piperidin-4-ylpropan-2-yl] 2-cyclohexyl-2-hydroxy-2-phenylacetate;hydrobromide.
What is the SMILES notation for [1-(1,2-oxazol-3-ylamino)-1-oxo-3-piperidin-4-ylpropan-2-yl] 2-cyclohexyl-2-hydroxy-2-phenylacetate;hydrobromide?
The canonical SMILES for [1-(1,2-oxazol-3-ylamino)-1-oxo-3-piperidin-4-ylpropan-2-yl] 2-cyclohexyl-2-hydroxy-2-phenylacetate;hydrobromide is Br.O=C(Nc1ccon1)C(CC1CCNCC1)OC(=O)C(O)(c1ccccc1)C1CCCCC1.
What is the InChIKey of [1-(1,2-oxazol-3-ylamino)-1-oxo-3-piperidin-4-ylpropan-2-yl] 2-cyclohexyl-2-hydroxy-2-phenylacetate;hydrobromide?
The InChIKey is BLAFCKLXAYRXSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O5.BrH/c29-23(27-22-13-16-32-28-22)21(17-18-11-14-26-15-12-18)33-24(30)25(31,19-7-3-1-4-8-19)20-9-5-2-6-10-20;/h1,3-4,7-8,13,16,18,20-21,26,31H,2,5-6,9-12,14-15,17H2,(H,27,28,29);1H.
What are the key properties of [1-(1,2-oxazol-3-ylamino)-1-oxo-3-piperidin-4-ylpropan-2-yl] 2-cyclohexyl-2-hydroxy-2-phenylacetate;hydrobromide?
[1-(1,2-oxazol-3-ylamino)-1-oxo-3-piperidin-4-ylpropan-2-yl] 2-cyclohexyl-2-hydroxy-2-phenylacetate;hydrobromide has a molecular weight of 536.47 g/mol, XLogP of 3.96, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1,2-oxazol-3-ylamino)-1-oxo-3-piperidin-4-ylpropan-2-yl] 2-cyclohexyl-2-hydroxy-2-phenylacetate;hydrobromide is sourced from PubChem (CID 173163830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).