3-fluoro-N-[4-(4-methyl-1,3-oxazol-5-yl)phenyl]-1-prop-2-enoylpyrrolidine-3-carboxamide

C18H18FN3O3 — CID 172889154

IUPAC3-fluoro-N-[4-(4-methyl-1,3-oxazol-5-yl)phenyl]-1-prop-2-enoylpyrrolidine-3-carboxamide
SMILESC=CC(=O)N1CCC(F)(C(=O)Nc2ccc(-c3ocnc3C)cc2)C1
InChIInChI=1S/C18H18FN3O3/c1-3-15(23)22-9-8-18(19,10-22)17(24)21-14-6-4-13(5-7-14)16-12(2)20-11-25-16/h3-7,11H,1,8-10H2,2H3,(H,21,24)
InChIKeyDBABPZRKLUZZHX-UHFFFAOYSA-N
MW343.36 g/mol
LogP2.72
Rot. Bonds4

About 3-fluoro-N-[4-(4-methyl-1,3-oxazol-5-yl)phenyl]-1-prop-2-enoylpyrrolidine-3-carboxamide

3-fluoro-N-[4-(4-methyl-1,3-oxazol-5-yl)phenyl]-1-prop-2-enoylpyrrolidine-3-carboxamide (PubChem CID 172889154) has the molecular formula C18H18FN3O3 and a molecular weight of 343.36 g/mol. Its IUPAC name is 3-fluoro-N-[4-(4-methyl-1,3-oxazol-5-yl)phenyl]-1-prop-2-enoylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name3-fluoro-N-[4-(4-methyl-1,3-oxazol-5-yl)phenyl]-1-prop-2-enoylpyrrolidine-3-carboxamide
PubChem CID172889154
Molecular FormulaC18H18FN3O3
Molecular Weight343.36 g/mol
Exact Mass343.13
IUPAC Name3-fluoro-N-[4-(4-methyl-1,3-oxazol-5-yl)phenyl]-1-prop-2-enoylpyrrolidine-3-carboxamide
SMILESC=CC(=O)N1CCC(F)(C(=O)Nc2ccc(-c3ocnc3C)cc2)C1
InChIInChI=1S/C18H18FN3O3/c1-3-15(23)22-9-8-18(19,10-22)17(24)21-14-6-4-13(5-7-14)16-12(2)20-11-25-16/h3-7,11H,1,8-10H2,2H3,(H,21,24)
InChIKeyDBABPZRKLUZZHX-UHFFFAOYSA-N
XLogP2.72
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.36
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[4-(4-methyl-1,3-oxazol-5-yl)phenyl]-1-prop-2-enoylpyrrolidine-3-carboxamide?
The IUPAC name of 3-fluoro-N-[4-(4-methyl-1,3-oxazol-5-yl)phenyl]-1-prop-2-enoylpyrrolidine-3-carboxamide (CID 172889154) is 3-fluoro-N-[4-(4-methyl-1,3-oxazol-5-yl)phenyl]-1-prop-2-enoylpyrrolidine-3-carboxamide.
What is the SMILES notation for 3-fluoro-N-[4-(4-methyl-1,3-oxazol-5-yl)phenyl]-1-prop-2-enoylpyrrolidine-3-carboxamide?
The canonical SMILES for 3-fluoro-N-[4-(4-methyl-1,3-oxazol-5-yl)phenyl]-1-prop-2-enoylpyrrolidine-3-carboxamide is C=CC(=O)N1CCC(F)(C(=O)Nc2ccc(-c3ocnc3C)cc2)C1.
What is the InChIKey of 3-fluoro-N-[4-(4-methyl-1,3-oxazol-5-yl)phenyl]-1-prop-2-enoylpyrrolidine-3-carboxamide?
The InChIKey is DBABPZRKLUZZHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN3O3/c1-3-15(23)22-9-8-18(19,10-22)17(24)21-14-6-4-13(5-7-14)16-12(2)20-11-25-16/h3-7,11H,1,8-10H2,2H3,(H,21,24).
What are the key properties of 3-fluoro-N-[4-(4-methyl-1,3-oxazol-5-yl)phenyl]-1-prop-2-enoylpyrrolidine-3-carboxamide?
3-fluoro-N-[4-(4-methyl-1,3-oxazol-5-yl)phenyl]-1-prop-2-enoylpyrrolidine-3-carboxamide has a molecular weight of 343.36 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[4-(4-methyl-1,3-oxazol-5-yl)phenyl]-1-prop-2-enoylpyrrolidine-3-carboxamide is sourced from PubChem (CID 172889154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).