[(1S)-1-(3-propyl-1,2,4-oxadiazol-5-yl)ethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate

C16H21N3O4 — CID 34960798

IUPAC[(1S)-1-(3-propyl-1,2,4-oxadiazol-5-yl)ethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCCc1noc([C@H](C)OC(=O)c2[nH]c(C)c(C(C)=O)c2C)n1
InChIInChI=1S/C16H21N3O4/c1-6-7-12-18-15(23-19-12)11(5)22-16(21)14-8(2)13(10(4)20)9(3)17-14/h11,17H,6-7H2,1-5H3/t11-/m0/s1
InChIKeyIWIIDXIJDIYXSX-NSHDSACASA-N
MW319.36 g/mol
LogP3.09
Rot. Bonds6

About [(1S)-1-(3-propyl-1,2,4-oxadiazol-5-yl)ethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate

[(1S)-1-(3-propyl-1,2,4-oxadiazol-5-yl)ethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 34960798) has the molecular formula C16H21N3O4 and a molecular weight of 319.36 g/mol. Its IUPAC name is [(1S)-1-(3-propyl-1,2,4-oxadiazol-5-yl)ethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name[(1S)-1-(3-propyl-1,2,4-oxadiazol-5-yl)ethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID34960798
Molecular FormulaC16H21N3O4
Molecular Weight319.36 g/mol
Exact Mass319.15
IUPAC Name[(1S)-1-(3-propyl-1,2,4-oxadiazol-5-yl)ethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCCc1noc([C@H](C)OC(=O)c2[nH]c(C)c(C(C)=O)c2C)n1
InChIInChI=1S/C16H21N3O4/c1-6-7-12-18-15(23-19-12)11(5)22-16(21)14-8(2)13(10(4)20)9(3)17-14/h11,17H,6-7H2,1-5H3/t11-/m0/s1
InChIKeyIWIIDXIJDIYXSX-NSHDSACASA-N
XLogP3.09
TPSA98.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(3-propyl-1,2,4-oxadiazol-5-yl)ethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of [(1S)-1-(3-propyl-1,2,4-oxadiazol-5-yl)ethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 34960798) is [(1S)-1-(3-propyl-1,2,4-oxadiazol-5-yl)ethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for [(1S)-1-(3-propyl-1,2,4-oxadiazol-5-yl)ethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for [(1S)-1-(3-propyl-1,2,4-oxadiazol-5-yl)ethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate is CCCc1noc([C@H](C)OC(=O)c2[nH]c(C)c(C(C)=O)c2C)n1.
What is the InChIKey of [(1S)-1-(3-propyl-1,2,4-oxadiazol-5-yl)ethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is IWIIDXIJDIYXSX-NSHDSACASA-N. The full InChI is InChI=1S/C16H21N3O4/c1-6-7-12-18-15(23-19-12)11(5)22-16(21)14-8(2)13(10(4)20)9(3)17-14/h11,17H,6-7H2,1-5H3/t11-/m0/s1.
What are the key properties of [(1S)-1-(3-propyl-1,2,4-oxadiazol-5-yl)ethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
[(1S)-1-(3-propyl-1,2,4-oxadiazol-5-yl)ethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 319.36 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(3-propyl-1,2,4-oxadiazol-5-yl)ethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 34960798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).