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

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Related Compounds

1-[2-fluoro-5-(2-oxoimidazolidin-1-yl)benzoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 119256811
methyl 1-(2-oxochromene-3-carbonyl)-3-phenylpyrrolidine-3-carboxylate
CID 171906384
1-[4-fluoro-3-[4-[(2-methylphenyl)methyl]piperazine-1-carbonyl]phenyl]imidazolidin-2-one
CID 136526977
1-[2-fluoro-5-(2-oxoimidazolidin-1-yl)benzoyl]-4-methyl-1,4-diazepan-5-one
CID 136554095
1-[4-fluoro-3-[4-(1-methylpyrazol-4-yl)piperazine-1-carbonyl]phenyl]imidazolidin-2-one
CID 136511592
1-[3-(1,4-diazepane-1-carbonyl)-4-fluorophenyl]imidazolidin-2-one;hydrochloride
CID 119418180
1-[2-chloro-5-(2-oxoimidazolidin-1-yl)benzoyl]-3-fluoropyrrolidine-3-carboxylic acid
CID 119259052
methyl 1-(2,4-difluoro-6-hydroxybenzoyl)-4-phenylpiperidine-4-carboxylate
CID 71883421
methyl 1-(2-methylbenzoyl)-4-phenylpiperidine-4-carboxylate
CID 46420789
1-[4-fluoro-3-[4-(1-hydroxybutan-2-yl)piperazine-1-carbonyl]phenyl]imidazolidin-2-one
CID 136516507
2-[[2-fluoro-5-(2-oxoimidazolidin-1-yl)benzoyl]amino]acetic acid
CID 119171429
(3R)-2-[2-fluoro-5-(2-oxoimidazolidin-1-yl)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 125152045

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).