tert-butyl 2-tert-butyl-5-[[2-fluoro-5-(hydroxymethyl)phenyl]methyl]-3-methyl-4-oxoimidazolidine-1-carboxylate

C21H31FN2O4 — CID 68511759

IUPACtert-butyl 2-tert-butyl-5-[[2-fluoro-5-(hydroxymethyl)phenyl]methyl]-3-methyl-4-oxoimidazolidine-1-carboxylate
SMILESCN1C(=O)C(Cc2cc(CO)ccc2F)N(C(=O)OC(C)(C)C)C1C(C)(C)C
InChIInChI=1S/C21H31FN2O4/c1-20(2,3)18-23(7)17(26)16(24(18)19(27)28-21(4,5)6)11-14-10-13(12-25)8-9-15(14)22/h8-10,16,18,25H,11-12H2,1-7H3
InChIKeyUTBFLSWTYMGKPB-UHFFFAOYSA-N
MW394.49 g/mol
LogP3.31
Rot. Bonds3

About tert-butyl 2-tert-butyl-5-[[2-fluoro-5-(hydroxymethyl)phenyl]methyl]-3-methyl-4-oxoimidazolidine-1-carboxylate

tert-butyl 2-tert-butyl-5-[[2-fluoro-5-(hydroxymethyl)phenyl]methyl]-3-methyl-4-oxoimidazolidine-1-carboxylate (PubChem CID 68511759) has the molecular formula C21H31FN2O4 and a molecular weight of 394.49 g/mol. Its IUPAC name is tert-butyl 2-tert-butyl-5-[[2-fluoro-5-(hydroxymethyl)phenyl]methyl]-3-methyl-4-oxoimidazolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-tert-butyl-5-[[2-fluoro-5-(hydroxymethyl)phenyl]methyl]-3-methyl-4-oxoimidazolidine-1-carboxylate
PubChem CID68511759
Molecular FormulaC21H31FN2O4
Molecular Weight394.49 g/mol
Exact Mass394.23
IUPAC Nametert-butyl 2-tert-butyl-5-[[2-fluoro-5-(hydroxymethyl)phenyl]methyl]-3-methyl-4-oxoimidazolidine-1-carboxylate
SMILESCN1C(=O)C(Cc2cc(CO)ccc2F)N(C(=O)OC(C)(C)C)C1C(C)(C)C
InChIInChI=1S/C21H31FN2O4/c1-20(2,3)18-23(7)17(26)16(24(18)19(27)28-21(4,5)6)11-14-10-13(12-25)8-9-15(14)22/h8-10,16,18,25H,11-12H2,1-7H3
InChIKeyUTBFLSWTYMGKPB-UHFFFAOYSA-N
XLogP3.31
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.49
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl 2-tert-butyl-5-[[2-fluoro-5-(hydroxymethyl)phenyl]methyl]-3-methyl-4-oxoimidazolidine-1-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

tert-butyl (2S,5R)-2-tert-butyl-5-[(2-(18F)fluoro-5-formylphenyl)methyl]-3-methyl-4-oxoimidazolidine-1-carboxylate
CID 51033172
tert-butyl (2S,5S)-2-tert-butyl-5-[[4-(cyclohexen-1-yl)phenyl]methyl]-3-methyl-4-oxoimidazolidine-1-carboxylate
CID 102091498
(2S,5S)-5-benzyl-2-tert-butyl-3-methyl-4-oxoimidazolidine-1-carbonyl chloride
CID 138977927
(2S,5R)-1-benzoyl-5-benzyl-2-tert-butyl-3-methylimidazolidin-4-one
CID 91703996
tert-butyl 7-[2-fluoro-5-(hydroxymethyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171970613
tert-butyl (2R,6R)-4-[(3,4-difluorophenyl)methyl]-6-(3-hydroxypropyl)-2-(naphthalen-2-ylmethyl)-3-oxopiperazine-1-carboxylate
CID 11577283
tert-butyl 2-[2-fluoro-4-(hydroxymethyl)phenyl]sulfanylacetate
CID 116687870
1-bromo-3-[2-fluoro-5-(hydroxymethyl)phenyl]propan-2-one
CID 134616347
tert-butyl 3-[(3-bromo-4-fluorophenyl)methyl]-4-hydroxypiperidine-1-carboxylate
CID 104928486
3-[4-fluoro-3-(hydroxymethyl)phenyl]-2,2-dimethylpropanoic acid
CID 117325421
tert-butyl 3-[2-[4-fluoro-3-(trifluoromethyl)phenyl]acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171942947
tert-butyl 3-[[N-ethyl-N'-[[4-fluoro-3-(hydroxymethyl)phenyl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate
CID 109467492

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-tert-butyl-5-[[2-fluoro-5-(hydroxymethyl)phenyl]methyl]-3-methyl-4-oxoimidazolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-tert-butyl-5-[[2-fluoro-5-(hydroxymethyl)phenyl]methyl]-3-methyl-4-oxoimidazolidine-1-carboxylate (CID 68511759) is tert-butyl 2-tert-butyl-5-[[2-fluoro-5-(hydroxymethyl)phenyl]methyl]-3-methyl-4-oxoimidazolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-tert-butyl-5-[[2-fluoro-5-(hydroxymethyl)phenyl]methyl]-3-methyl-4-oxoimidazolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-tert-butyl-5-[[2-fluoro-5-(hydroxymethyl)phenyl]methyl]-3-methyl-4-oxoimidazolidine-1-carboxylate is CN1C(=O)C(Cc2cc(CO)ccc2F)N(C(=O)OC(C)(C)C)C1C(C)(C)C.
What is the InChIKey of tert-butyl 2-tert-butyl-5-[[2-fluoro-5-(hydroxymethyl)phenyl]methyl]-3-methyl-4-oxoimidazolidine-1-carboxylate?
The InChIKey is UTBFLSWTYMGKPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31FN2O4/c1-20(2,3)18-23(7)17(26)16(24(18)19(27)28-21(4,5)6)11-14-10-13(12-25)8-9-15(14)22/h8-10,16,18,25H,11-12H2,1-7H3.
What are the key properties of tert-butyl 2-tert-butyl-5-[[2-fluoro-5-(hydroxymethyl)phenyl]methyl]-3-methyl-4-oxoimidazolidine-1-carboxylate?
tert-butyl 2-tert-butyl-5-[[2-fluoro-5-(hydroxymethyl)phenyl]methyl]-3-methyl-4-oxoimidazolidine-1-carboxylate has a molecular weight of 394.49 g/mol, XLogP of 3.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-tert-butyl-5-[[2-fluoro-5-(hydroxymethyl)phenyl]methyl]-3-methyl-4-oxoimidazolidine-1-carboxylate is sourced from PubChem (CID 68511759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).