tert-butyl 2-(5-bromo-4,7-difluoro-3,3-dimethyl-2-oxoindol-1-yl)acetate

C16H18BrF2NO3 — CID 170324329

IUPACtert-butyl 2-(5-bromo-4,7-difluoro-3,3-dimethyl-2-oxoindol-1-yl)acetate
SMILESCC(C)(C)OC(=O)CN1C(=O)C(C)(C)c2c(F)c(Br)cc(F)c21
InChIInChI=1S/C16H18BrF2NO3/c1-15(2,3)23-10(21)7-20-13-9(18)6-8(17)12(19)11(13)16(4,5)14(20)22/h6H,7H2,1-5H3
InChIKeyQEZQUMMLQLKXCM-UHFFFAOYSA-N
MW390.22 g/mol
LogP3.69
Rot. Bonds2

About tert-butyl 2-(5-bromo-4,7-difluoro-3,3-dimethyl-2-oxoindol-1-yl)acetate

tert-butyl 2-(5-bromo-4,7-difluoro-3,3-dimethyl-2-oxoindol-1-yl)acetate (PubChem CID 170324329) has the molecular formula C16H18BrF2NO3 and a molecular weight of 390.22 g/mol. Its IUPAC name is tert-butyl 2-(5-bromo-4,7-difluoro-3,3-dimethyl-2-oxoindol-1-yl)acetate.

Molecular Properties

Compound Nametert-butyl 2-(5-bromo-4,7-difluoro-3,3-dimethyl-2-oxoindol-1-yl)acetate
PubChem CID170324329
Molecular FormulaC16H18BrF2NO3
Molecular Weight390.22 g/mol
Exact Mass389.04
IUPAC Nametert-butyl 2-(5-bromo-4,7-difluoro-3,3-dimethyl-2-oxoindol-1-yl)acetate
SMILESCC(C)(C)OC(=O)CN1C(=O)C(C)(C)c2c(F)c(Br)cc(F)c21
InChIInChI=1S/C16H18BrF2NO3/c1-15(2,3)23-10(21)7-20-13-9(18)6-8(17)12(19)11(13)16(4,5)14(20)22/h6H,7H2,1-5H3
InChIKeyQEZQUMMLQLKXCM-UHFFFAOYSA-N
XLogP3.69
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.22
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 6-bromo-5,8-difluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132589276
tert-butyl 2-(4-fluoro-6-methyl-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl)acetate
CID 166775903
(3R,4R)-4-[[2-(5-cyclopropyl-4,7-difluoro-3,3-dimethyl-2-oxoindol-1-yl)acetyl]amino]-3-(trifluoromethyl)pentanoic acid
CID 170324114
tert-butyl 2-[4-ethyl-4-(4-fluorophenyl)-2,5-dioxoimidazolidin-1-yl]acetate
CID 4680291
tert-butyl 2-(4-bromo-5-methoxy-2-oxo-1-pyridinyl)acetate
CID 121245841
tert-butyl 2-(5-fluoro-2,2',5'-trioxospiro[1H-indole-3,3'-pyrrolidine]-1'-yl)acetate
CID 24829238
tert-butyl 2-[(3-bromo-4-fluorophenyl)methylamino]acetate
CID 78994243
tert-butyl 4-(4-bromo-2,5-difluoroanilino)-4-oxobutanoate
CID 106812324
tert-butyl 2-[(3R)-6-bromo-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetate
CID 118957975
tert-butyl 2-(2-bromo-5-fluorophenyl)acetate
CID 176515254
tert-butyl 2-(4-bromo-2,6-difluoroanilino)acetate
CID 65467828
tert-butyl (3S,4S)-4-cyclopropyl-4-[[2-(5-cyclopropyl-4-fluoro-3,3-dimethyl-2-oxoindol-1-yl)acetyl]amino]-3-methylbutanoate
CID 170377198

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(5-bromo-4,7-difluoro-3,3-dimethyl-2-oxoindol-1-yl)acetate?
The IUPAC name of tert-butyl 2-(5-bromo-4,7-difluoro-3,3-dimethyl-2-oxoindol-1-yl)acetate (CID 170324329) is tert-butyl 2-(5-bromo-4,7-difluoro-3,3-dimethyl-2-oxoindol-1-yl)acetate.
What is the SMILES notation for tert-butyl 2-(5-bromo-4,7-difluoro-3,3-dimethyl-2-oxoindol-1-yl)acetate?
The canonical SMILES for tert-butyl 2-(5-bromo-4,7-difluoro-3,3-dimethyl-2-oxoindol-1-yl)acetate is CC(C)(C)OC(=O)CN1C(=O)C(C)(C)c2c(F)c(Br)cc(F)c21.
What is the InChIKey of tert-butyl 2-(5-bromo-4,7-difluoro-3,3-dimethyl-2-oxoindol-1-yl)acetate?
The InChIKey is QEZQUMMLQLKXCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrF2NO3/c1-15(2,3)23-10(21)7-20-13-9(18)6-8(17)12(19)11(13)16(4,5)14(20)22/h6H,7H2,1-5H3.
What are the key properties of tert-butyl 2-(5-bromo-4,7-difluoro-3,3-dimethyl-2-oxoindol-1-yl)acetate?
tert-butyl 2-(5-bromo-4,7-difluoro-3,3-dimethyl-2-oxoindol-1-yl)acetate has a molecular weight of 390.22 g/mol, XLogP of 3.69, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(5-bromo-4,7-difluoro-3,3-dimethyl-2-oxoindol-1-yl)acetate is sourced from PubChem (CID 170324329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).