3,5-dimethyl-4-[4-[(3R)-3-prop-2-enoxypyrrolidin-1-yl]piperidin-1-yl]-1,2-oxazole

C17H27N3O2 — CID 89357852

IUPAC3,5-dimethyl-4-[4-[(3R)-3-prop-2-enoxypyrrolidin-1-yl]piperidin-1-yl]-1,2-oxazole
SMILESC=CCO[C@@H]1CCN(C2CCN(c3c(C)noc3C)CC2)C1
InChIInChI=1S/C17H27N3O2/c1-4-11-21-16-7-10-20(12-16)15-5-8-19(9-6-15)17-13(2)18-22-14(17)3/h4,15-16H,1,5-12H2,2-3H3/t16-/m1/s1
InChIKeyRDJUOZGGDMAAIH-MRXNPFEDSA-N
MW305.42 g/mol
LogP2.54
Rot. Bonds5

About 3,5-dimethyl-4-[4-[(3R)-3-prop-2-enoxypyrrolidin-1-yl]piperidin-1-yl]-1,2-oxazole

3,5-dimethyl-4-[4-[(3R)-3-prop-2-enoxypyrrolidin-1-yl]piperidin-1-yl]-1,2-oxazole (PubChem CID 89357852) has the molecular formula C17H27N3O2 and a molecular weight of 305.42 g/mol. Its IUPAC name is 3,5-dimethyl-4-[4-[(3R)-3-prop-2-enoxypyrrolidin-1-yl]piperidin-1-yl]-1,2-oxazole.

Molecular Properties

Compound Name3,5-dimethyl-4-[4-[(3R)-3-prop-2-enoxypyrrolidin-1-yl]piperidin-1-yl]-1,2-oxazole
PubChem CID89357852
Molecular FormulaC17H27N3O2
Molecular Weight305.42 g/mol
Exact Mass305.21
IUPAC Name3,5-dimethyl-4-[4-[(3R)-3-prop-2-enoxypyrrolidin-1-yl]piperidin-1-yl]-1,2-oxazole
SMILESC=CCO[C@@H]1CCN(C2CCN(c3c(C)noc3C)CC2)C1
InChIInChI=1S/C17H27N3O2/c1-4-11-21-16-7-10-20(12-16)15-5-8-19(9-6-15)17-13(2)18-22-14(17)3/h4,15-16H,1,5-12H2,2-3H3/t16-/m1/s1
InChIKeyRDJUOZGGDMAAIH-MRXNPFEDSA-N
XLogP2.54
TPSA41.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-[4-[(3R)-3-prop-2-enoxypyrrolidin-1-yl]piperidin-1-yl]-1,2-oxazole?
The IUPAC name of 3,5-dimethyl-4-[4-[(3R)-3-prop-2-enoxypyrrolidin-1-yl]piperidin-1-yl]-1,2-oxazole (CID 89357852) is 3,5-dimethyl-4-[4-[(3R)-3-prop-2-enoxypyrrolidin-1-yl]piperidin-1-yl]-1,2-oxazole.
What is the SMILES notation for 3,5-dimethyl-4-[4-[(3R)-3-prop-2-enoxypyrrolidin-1-yl]piperidin-1-yl]-1,2-oxazole?
The canonical SMILES for 3,5-dimethyl-4-[4-[(3R)-3-prop-2-enoxypyrrolidin-1-yl]piperidin-1-yl]-1,2-oxazole is C=CCO[C@@H]1CCN(C2CCN(c3c(C)noc3C)CC2)C1.
What is the InChIKey of 3,5-dimethyl-4-[4-[(3R)-3-prop-2-enoxypyrrolidin-1-yl]piperidin-1-yl]-1,2-oxazole?
The InChIKey is RDJUOZGGDMAAIH-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H27N3O2/c1-4-11-21-16-7-10-20(12-16)15-5-8-19(9-6-15)17-13(2)18-22-14(17)3/h4,15-16H,1,5-12H2,2-3H3/t16-/m1/s1.
What are the key properties of 3,5-dimethyl-4-[4-[(3R)-3-prop-2-enoxypyrrolidin-1-yl]piperidin-1-yl]-1,2-oxazole?
3,5-dimethyl-4-[4-[(3R)-3-prop-2-enoxypyrrolidin-1-yl]piperidin-1-yl]-1,2-oxazole has a molecular weight of 305.42 g/mol, XLogP of 2.54, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-[4-[(3R)-3-prop-2-enoxypyrrolidin-1-yl]piperidin-1-yl]-1,2-oxazole is sourced from PubChem (CID 89357852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).