1-[4-[[3-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-1,2-oxazol-5-yl]methoxy]phenyl]ethanone

C18H20N2O5 — CID 24817457

IUPAC1-[4-[[3-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-1,2-oxazol-5-yl]methoxy]phenyl]ethanone
SMILESCC(=O)c1ccc(OCc2cc(C(=O)N3CCC[C@H]3CO)no2)cc1
InChIInChI=1S/C18H20N2O5/c1-12(22)13-4-6-15(7-5-13)24-11-16-9-17(19-25-16)18(23)20-8-2-3-14(20)10-21/h4-7,9,14,21H,2-3,8,10-11H2,1H3/t14-/m0/s1
InChIKeyWCCGSBQZRWFDBT-AWEZNQCLSA-N
MW344.37 g/mol
LogP2.05
Rot. Bonds6

About 1-[4-[[3-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-1,2-oxazol-5-yl]methoxy]phenyl]ethanone

1-[4-[[3-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-1,2-oxazol-5-yl]methoxy]phenyl]ethanone (PubChem CID 24817457) has the molecular formula C18H20N2O5 and a molecular weight of 344.37 g/mol. Its IUPAC name is 1-[4-[[3-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-1,2-oxazol-5-yl]methoxy]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[[3-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-1,2-oxazol-5-yl]methoxy]phenyl]ethanone
PubChem CID24817457
Molecular FormulaC18H20N2O5
Molecular Weight344.37 g/mol
Exact Mass344.14
IUPAC Name1-[4-[[3-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-1,2-oxazol-5-yl]methoxy]phenyl]ethanone
SMILESCC(=O)c1ccc(OCc2cc(C(=O)N3CCC[C@H]3CO)no2)cc1
InChIInChI=1S/C18H20N2O5/c1-12(22)13-4-6-15(7-5-13)24-11-16-9-17(19-25-16)18(23)20-8-2-3-14(20)10-21/h4-7,9,14,21H,2-3,8,10-11H2,1H3/t14-/m0/s1
InChIKeyWCCGSBQZRWFDBT-AWEZNQCLSA-N
XLogP2.05
TPSA92.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[3-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-1,2-oxazol-5-yl]methoxy]phenyl]ethanone?
The IUPAC name of 1-[4-[[3-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-1,2-oxazol-5-yl]methoxy]phenyl]ethanone (CID 24817457) is 1-[4-[[3-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-1,2-oxazol-5-yl]methoxy]phenyl]ethanone.
What is the SMILES notation for 1-[4-[[3-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-1,2-oxazol-5-yl]methoxy]phenyl]ethanone?
The canonical SMILES for 1-[4-[[3-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-1,2-oxazol-5-yl]methoxy]phenyl]ethanone is CC(=O)c1ccc(OCc2cc(C(=O)N3CCC[C@H]3CO)no2)cc1.
What is the InChIKey of 1-[4-[[3-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-1,2-oxazol-5-yl]methoxy]phenyl]ethanone?
The InChIKey is WCCGSBQZRWFDBT-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H20N2O5/c1-12(22)13-4-6-15(7-5-13)24-11-16-9-17(19-25-16)18(23)20-8-2-3-14(20)10-21/h4-7,9,14,21H,2-3,8,10-11H2,1H3/t14-/m0/s1.
What are the key properties of 1-[4-[[3-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-1,2-oxazol-5-yl]methoxy]phenyl]ethanone?
1-[4-[[3-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-1,2-oxazol-5-yl]methoxy]phenyl]ethanone has a molecular weight of 344.37 g/mol, XLogP of 2.05, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[3-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-1,2-oxazol-5-yl]methoxy]phenyl]ethanone is sourced from PubChem (CID 24817457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).