tert-butyl 4-[5-(2-fluoropyrrolidine-1-carbonyl)-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-3-yl]benzoate

C21H24FN3O4 — CID 154993928

IUPACtert-butyl 4-[5-(2-fluoropyrrolidine-1-carbonyl)-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-3-yl]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(N2COc3cc(C(=O)N4CCCC4F)[nH]c32)cc1
InChIInChI=1S/C21H24FN3O4/c1-21(2,3)29-20(27)13-6-8-14(9-7-13)25-12-28-16-11-15(23-18(16)25)19(26)24-10-4-5-17(24)22/h6-9,11,17,23H,4-5,10,12H2,1-3H3
InChIKeyRKIYWBRLEPMBCB-UHFFFAOYSA-N
MW401.44 g/mol
LogP3.99
Rot. Bonds3

About tert-butyl 4-[5-(2-fluoropyrrolidine-1-carbonyl)-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-3-yl]benzoate

tert-butyl 4-[5-(2-fluoropyrrolidine-1-carbonyl)-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-3-yl]benzoate (PubChem CID 154993928) has the molecular formula C21H24FN3O4 and a molecular weight of 401.44 g/mol. Its IUPAC name is tert-butyl 4-[5-(2-fluoropyrrolidine-1-carbonyl)-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-3-yl]benzoate.

Molecular Properties

Compound Nametert-butyl 4-[5-(2-fluoropyrrolidine-1-carbonyl)-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-3-yl]benzoate
PubChem CID154993928
Molecular FormulaC21H24FN3O4
Molecular Weight401.44 g/mol
Exact Mass401.18
IUPAC Nametert-butyl 4-[5-(2-fluoropyrrolidine-1-carbonyl)-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-3-yl]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(N2COc3cc(C(=O)N4CCCC4F)[nH]c32)cc1
InChIInChI=1S/C21H24FN3O4/c1-21(2,3)29-20(27)13-6-8-14(9-7-13)25-12-28-16-11-15(23-18(16)25)19(26)24-10-4-5-17(24)22/h6-9,11,17,23H,4-5,10,12H2,1-3H3
InChIKeyRKIYWBRLEPMBCB-UHFFFAOYSA-N
XLogP3.99
TPSA74.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.44
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

Tert-butyl 4-[5-(2,2-difluoropyrrolidine-1-carbonyl)-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-3-yl]benzoate
CID 154993931
5-[5-(3,3-Difluoropyrrolidine-1-carbonyl)-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-3-yl]isoindol-1-one
CID 154993957
4-[5-(azetidine-1-carbonyl)-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-3-yl]-2-fluoro-N-methylbenzamide
CID 154993959
4-[5-(3,3-difluoro-4-methylpyrrolidine-1-carbonyl)-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-3-yl]-N,2-dimethylbenzamide
CID 154994026
5-[5-(3,3-difluoropyrrolidine-1-carbonyl)-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-3-yl]-2-methoxy-3H-isoindol-1-one
CID 154994222
2-ethoxy-5-[5-(3-fluoro-3-methylpyrrolidine-1-carbonyl)-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-3-yl]-3H-isoindol-1-one
CID 154994225
(3,3-Difluoropyrrolidin-1-yl)-[3-[4-[ethylamino(hydroxy)methyl]-3-hydroxyphenyl]-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-5-yl]methanone
CID 154994388
4-[6-(2,2-difluoropyrrolidine-1-carbonyl)-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-4-yl]benzoic acid
CID 154994509
4-[5-(4,4-Difluoropiperidine-1-carbonyl)-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-3-yl]benzoic acid
CID 154994515
4-[5-(3-Fluoropiperidine-1-carbonyl)-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-3-yl]benzoic acid
CID 154994519
(3,3-difluoropyrrolidin-1-yl)-[3-(6-hydroxy-5-methyl-4,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl)-2H-1,3-benzoxazol-6-yl]methanone
CID 154994546
1-[4-[5-(3-Fluoro-3-methylpyrrolidine-1-carbonyl)-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-3-yl]-2-methylphenyl]prop-2-en-1-one
CID 154994682

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-(2-fluoropyrrolidine-1-carbonyl)-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-3-yl]benzoate?
The IUPAC name of tert-butyl 4-[5-(2-fluoropyrrolidine-1-carbonyl)-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-3-yl]benzoate (CID 154993928) is tert-butyl 4-[5-(2-fluoropyrrolidine-1-carbonyl)-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-3-yl]benzoate.
What is the SMILES notation for tert-butyl 4-[5-(2-fluoropyrrolidine-1-carbonyl)-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-3-yl]benzoate?
The canonical SMILES for tert-butyl 4-[5-(2-fluoropyrrolidine-1-carbonyl)-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-3-yl]benzoate is CC(C)(C)OC(=O)c1ccc(N2COc3cc(C(=O)N4CCCC4F)[nH]c32)cc1.
What is the InChIKey of tert-butyl 4-[5-(2-fluoropyrrolidine-1-carbonyl)-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-3-yl]benzoate?
The InChIKey is RKIYWBRLEPMBCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3O4/c1-21(2,3)29-20(27)13-6-8-14(9-7-13)25-12-28-16-11-15(23-18(16)25)19(26)24-10-4-5-17(24)22/h6-9,11,17,23H,4-5,10,12H2,1-3H3.
What are the key properties of tert-butyl 4-[5-(2-fluoropyrrolidine-1-carbonyl)-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-3-yl]benzoate?
tert-butyl 4-[5-(2-fluoropyrrolidine-1-carbonyl)-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-3-yl]benzoate has a molecular weight of 401.44 g/mol, XLogP of 3.99, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-(2-fluoropyrrolidine-1-carbonyl)-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-3-yl]benzoate is sourced from PubChem (CID 154993928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).