methyl (3S)-1-[2-fluoro-5-(2-oxoimidazolidin-1-yl)benzoyl]-3-phenylpyrrolidine-3-carboxylate

C22H22FN3O4 — CID 124882733

IUPACmethyl (3S)-1-[2-fluoro-5-(2-oxoimidazolidin-1-yl)benzoyl]-3-phenylpyrrolidine-3-carboxylate
SMILESCOC(=O)[C@]1(c2ccccc2)CCN(C(=O)c2cc(N3CCNC3=O)ccc2F)C1
InChIInChI=1S/C22H22FN3O4/c1-30-20(28)22(15-5-3-2-4-6-15)9-11-25(14-22)19(27)17-13-16(7-8-18(17)23)26-12-10-24-21(26)29/h2-8,13H,9-12,14H2,1H3,(H,24,29)/t22-/m1/s1
InChIKeyASSMPHRQWSHZOA-JOCHJYFZSA-N
MW411.43 g/mol
LogP2.31
Rot. Bonds4

About methyl (3S)-1-[2-fluoro-5-(2-oxoimidazolidin-1-yl)benzoyl]-3-phenylpyrrolidine-3-carboxylate

methyl (3S)-1-[2-fluoro-5-(2-oxoimidazolidin-1-yl)benzoyl]-3-phenylpyrrolidine-3-carboxylate (PubChem CID 124882733) has the molecular formula C22H22FN3O4 and a molecular weight of 411.43 g/mol. Its IUPAC name is methyl (3S)-1-[2-fluoro-5-(2-oxoimidazolidin-1-yl)benzoyl]-3-phenylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-1-[2-fluoro-5-(2-oxoimidazolidin-1-yl)benzoyl]-3-phenylpyrrolidine-3-carboxylate
PubChem CID124882733
Molecular FormulaC22H22FN3O4
Molecular Weight411.43 g/mol
Exact Mass411.16
IUPAC Namemethyl (3S)-1-[2-fluoro-5-(2-oxoimidazolidin-1-yl)benzoyl]-3-phenylpyrrolidine-3-carboxylate
SMILESCOC(=O)[C@]1(c2ccccc2)CCN(C(=O)c2cc(N3CCNC3=O)ccc2F)C1
InChIInChI=1S/C22H22FN3O4/c1-30-20(28)22(15-5-3-2-4-6-15)9-11-25(14-22)19(27)17-13-16(7-8-18(17)23)26-12-10-24-21(26)29/h2-8,13H,9-12,14H2,1H3,(H,24,29)/t22-/m1/s1
InChIKeyASSMPHRQWSHZOA-JOCHJYFZSA-N
XLogP2.31
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.43
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl (3S)-1-[2-fluoro-5-(2-oxoimidazolidin-1-yl)benzoyl]-3-phenylpyrrolidine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-1-[2-fluoro-5-(2-oxoimidazolidin-1-yl)benzoyl]-3-phenylpyrrolidine-3-carboxylate?
The IUPAC name of methyl (3S)-1-[2-fluoro-5-(2-oxoimidazolidin-1-yl)benzoyl]-3-phenylpyrrolidine-3-carboxylate (CID 124882733) is methyl (3S)-1-[2-fluoro-5-(2-oxoimidazolidin-1-yl)benzoyl]-3-phenylpyrrolidine-3-carboxylate.
What is the SMILES notation for methyl (3S)-1-[2-fluoro-5-(2-oxoimidazolidin-1-yl)benzoyl]-3-phenylpyrrolidine-3-carboxylate?
The canonical SMILES for methyl (3S)-1-[2-fluoro-5-(2-oxoimidazolidin-1-yl)benzoyl]-3-phenylpyrrolidine-3-carboxylate is COC(=O)[C@]1(c2ccccc2)CCN(C(=O)c2cc(N3CCNC3=O)ccc2F)C1.
What is the InChIKey of methyl (3S)-1-[2-fluoro-5-(2-oxoimidazolidin-1-yl)benzoyl]-3-phenylpyrrolidine-3-carboxylate?
The InChIKey is ASSMPHRQWSHZOA-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H22FN3O4/c1-30-20(28)22(15-5-3-2-4-6-15)9-11-25(14-22)19(27)17-13-16(7-8-18(17)23)26-12-10-24-21(26)29/h2-8,13H,9-12,14H2,1H3,(H,24,29)/t22-/m1/s1.
What are the key properties of methyl (3S)-1-[2-fluoro-5-(2-oxoimidazolidin-1-yl)benzoyl]-3-phenylpyrrolidine-3-carboxylate?
methyl (3S)-1-[2-fluoro-5-(2-oxoimidazolidin-1-yl)benzoyl]-3-phenylpyrrolidine-3-carboxylate has a molecular weight of 411.43 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-1-[2-fluoro-5-(2-oxoimidazolidin-1-yl)benzoyl]-3-phenylpyrrolidine-3-carboxylate is sourced from PubChem (CID 124882733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).