3-[4-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl]-1H-imidazol-2-one

C15H16FN3O3 — CID 138045693

IUPAC3-[4-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl]-1H-imidazol-2-one
SMILESO=C(c1ccc(-n2cc[nH]c2=O)cc1)N1C[C@@H](F)C[C@H]1CO
InChIInChI=1S/C15H16FN3O3/c16-11-7-13(9-20)19(8-11)14(21)10-1-3-12(4-2-10)18-6-5-17-15(18)22/h1-6,11,13,20H,7-9H2,(H,17,22)/t11-,13-/m0/s1
InChIKeyRIKAMYCFVCYXHZ-AAEUAGOBSA-N
MW305.31 g/mol
LogP0.71
Rot. Bonds3

About 3-[4-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl]-1H-imidazol-2-one

3-[4-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl]-1H-imidazol-2-one (PubChem CID 138045693) has the molecular formula C15H16FN3O3 and a molecular weight of 305.31 g/mol. Its IUPAC name is 3-[4-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl]-1H-imidazol-2-one.

Molecular Properties

Compound Name3-[4-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl]-1H-imidazol-2-one
PubChem CID138045693
Molecular FormulaC15H16FN3O3
Molecular Weight305.31 g/mol
Exact Mass305.12
IUPAC Name3-[4-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl]-1H-imidazol-2-one
SMILESO=C(c1ccc(-n2cc[nH]c2=O)cc1)N1C[C@@H](F)C[C@H]1CO
InChIInChI=1S/C15H16FN3O3/c16-11-7-13(9-20)19(8-11)14(21)10-1-3-12(4-2-10)18-6-5-17-15(18)22/h1-6,11,13,20H,7-9H2,(H,17,22)/t11-,13-/m0/s1
InChIKeyRIKAMYCFVCYXHZ-AAEUAGOBSA-N
XLogP0.71
TPSA78.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.31
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl]-1H-imidazol-2-one?
The IUPAC name of 3-[4-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl]-1H-imidazol-2-one (CID 138045693) is 3-[4-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl]-1H-imidazol-2-one.
What is the SMILES notation for 3-[4-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl]-1H-imidazol-2-one?
The canonical SMILES for 3-[4-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl]-1H-imidazol-2-one is O=C(c1ccc(-n2cc[nH]c2=O)cc1)N1C[C@@H](F)C[C@H]1CO.
What is the InChIKey of 3-[4-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl]-1H-imidazol-2-one?
The InChIKey is RIKAMYCFVCYXHZ-AAEUAGOBSA-N. The full InChI is InChI=1S/C15H16FN3O3/c16-11-7-13(9-20)19(8-11)14(21)10-1-3-12(4-2-10)18-6-5-17-15(18)22/h1-6,11,13,20H,7-9H2,(H,17,22)/t11-,13-/m0/s1.
What are the key properties of 3-[4-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl]-1H-imidazol-2-one?
3-[4-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl]-1H-imidazol-2-one has a molecular weight of 305.31 g/mol, XLogP of 0.71, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl]-1H-imidazol-2-one is sourced from PubChem (CID 138045693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).