1-[(2R,4S)-2-[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]-4-methoxypyrrolidin-1-yl]ethanone

C16H18ClN3O4 — CID 154753591

IUPAC1-[(2R,4S)-2-[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]-4-methoxypyrrolidin-1-yl]ethanone
SMILESCO[C@H]1C[C@H](c2nnc(COc3ccc(Cl)cc3)o2)N(C(C)=O)C1
InChIInChI=1S/C16H18ClN3O4/c1-10(21)20-8-13(22-2)7-14(20)16-19-18-15(24-16)9-23-12-5-3-11(17)4-6-12/h3-6,13-14H,7-9H2,1-2H3/t13-,14+/m0/s1
InChIKeyWADUFWDSBQUEEH-UONOGXRCSA-N
MW351.79 g/mol
LogP2.61
Rot. Bonds5

About 1-[(2R,4S)-2-[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]-4-methoxypyrrolidin-1-yl]ethanone

1-[(2R,4S)-2-[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]-4-methoxypyrrolidin-1-yl]ethanone (PubChem CID 154753591) has the molecular formula C16H18ClN3O4 and a molecular weight of 351.79 g/mol. Its IUPAC name is 1-[(2R,4S)-2-[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]-4-methoxypyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2R,4S)-2-[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]-4-methoxypyrrolidin-1-yl]ethanone
PubChem CID154753591
Molecular FormulaC16H18ClN3O4
Molecular Weight351.79 g/mol
Exact Mass351.10
IUPAC Name1-[(2R,4S)-2-[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]-4-methoxypyrrolidin-1-yl]ethanone
SMILESCO[C@H]1C[C@H](c2nnc(COc3ccc(Cl)cc3)o2)N(C(C)=O)C1
InChIInChI=1S/C16H18ClN3O4/c1-10(21)20-8-13(22-2)7-14(20)16-19-18-15(24-16)9-23-12-5-3-11(17)4-6-12/h3-6,13-14H,7-9H2,1-2H3/t13-,14+/m0/s1
InChIKeyWADUFWDSBQUEEH-UONOGXRCSA-N
XLogP2.61
TPSA77.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.79
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S)-2-[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]-4-methoxypyrrolidin-1-yl]ethanone?
The IUPAC name of 1-[(2R,4S)-2-[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]-4-methoxypyrrolidin-1-yl]ethanone (CID 154753591) is 1-[(2R,4S)-2-[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]-4-methoxypyrrolidin-1-yl]ethanone.
What is the SMILES notation for 1-[(2R,4S)-2-[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]-4-methoxypyrrolidin-1-yl]ethanone?
The canonical SMILES for 1-[(2R,4S)-2-[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]-4-methoxypyrrolidin-1-yl]ethanone is CO[C@H]1C[C@H](c2nnc(COc3ccc(Cl)cc3)o2)N(C(C)=O)C1.
What is the InChIKey of 1-[(2R,4S)-2-[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]-4-methoxypyrrolidin-1-yl]ethanone?
The InChIKey is WADUFWDSBQUEEH-UONOGXRCSA-N. The full InChI is InChI=1S/C16H18ClN3O4/c1-10(21)20-8-13(22-2)7-14(20)16-19-18-15(24-16)9-23-12-5-3-11(17)4-6-12/h3-6,13-14H,7-9H2,1-2H3/t13-,14+/m0/s1.
What are the key properties of 1-[(2R,4S)-2-[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]-4-methoxypyrrolidin-1-yl]ethanone?
1-[(2R,4S)-2-[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]-4-methoxypyrrolidin-1-yl]ethanone has a molecular weight of 351.79 g/mol, XLogP of 2.61, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4S)-2-[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]-4-methoxypyrrolidin-1-yl]ethanone is sourced from PubChem (CID 154753591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).