ethyl 2-[4-(1-pyrrolidin-1-ylethyl)piperidin-1-yl]-1,3-oxazole-4-carboxylate

C17H27N3O3 — CID 70753135

IUPACethyl 2-[4-(1-pyrrolidin-1-ylethyl)piperidin-1-yl]-1,3-oxazole-4-carboxylate
SMILESCCOC(=O)c1coc(N2CCC(C(C)N3CCCC3)CC2)n1
InChIInChI=1S/C17H27N3O3/c1-3-22-16(21)15-12-23-17(18-15)20-10-6-14(7-11-20)13(2)19-8-4-5-9-19/h12-14H,3-11H2,1-2H3
InChIKeyJXBXSANMMTUQFM-UHFFFAOYSA-N
MW321.42 g/mol
LogP2.55
Rot. Bonds5

About ethyl 2-[4-(1-pyrrolidin-1-ylethyl)piperidin-1-yl]-1,3-oxazole-4-carboxylate

ethyl 2-[4-(1-pyrrolidin-1-ylethyl)piperidin-1-yl]-1,3-oxazole-4-carboxylate (PubChem CID 70753135) has the molecular formula C17H27N3O3 and a molecular weight of 321.42 g/mol. Its IUPAC name is ethyl 2-[4-(1-pyrrolidin-1-ylethyl)piperidin-1-yl]-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[4-(1-pyrrolidin-1-ylethyl)piperidin-1-yl]-1,3-oxazole-4-carboxylate
PubChem CID70753135
Molecular FormulaC17H27N3O3
Molecular Weight321.42 g/mol
Exact Mass321.21
IUPAC Nameethyl 2-[4-(1-pyrrolidin-1-ylethyl)piperidin-1-yl]-1,3-oxazole-4-carboxylate
SMILESCCOC(=O)c1coc(N2CCC(C(C)N3CCCC3)CC2)n1
InChIInChI=1S/C17H27N3O3/c1-3-22-16(21)15-12-23-17(18-15)20-10-6-14(7-11-20)13(2)19-8-4-5-9-19/h12-14H,3-11H2,1-2H3
InChIKeyJXBXSANMMTUQFM-UHFFFAOYSA-N
XLogP2.55
TPSA58.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(1-pyrrolidin-1-ylethyl)piperidin-1-yl]-1,3-oxazole-4-carboxylate?
The IUPAC name of ethyl 2-[4-(1-pyrrolidin-1-ylethyl)piperidin-1-yl]-1,3-oxazole-4-carboxylate (CID 70753135) is ethyl 2-[4-(1-pyrrolidin-1-ylethyl)piperidin-1-yl]-1,3-oxazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[4-(1-pyrrolidin-1-ylethyl)piperidin-1-yl]-1,3-oxazole-4-carboxylate?
The canonical SMILES for ethyl 2-[4-(1-pyrrolidin-1-ylethyl)piperidin-1-yl]-1,3-oxazole-4-carboxylate is CCOC(=O)c1coc(N2CCC(C(C)N3CCCC3)CC2)n1.
What is the InChIKey of ethyl 2-[4-(1-pyrrolidin-1-ylethyl)piperidin-1-yl]-1,3-oxazole-4-carboxylate?
The InChIKey is JXBXSANMMTUQFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O3/c1-3-22-16(21)15-12-23-17(18-15)20-10-6-14(7-11-20)13(2)19-8-4-5-9-19/h12-14H,3-11H2,1-2H3.
What are the key properties of ethyl 2-[4-(1-pyrrolidin-1-ylethyl)piperidin-1-yl]-1,3-oxazole-4-carboxylate?
ethyl 2-[4-(1-pyrrolidin-1-ylethyl)piperidin-1-yl]-1,3-oxazole-4-carboxylate has a molecular weight of 321.42 g/mol, XLogP of 2.55, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(1-pyrrolidin-1-ylethyl)piperidin-1-yl]-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 70753135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).