tert-butyl N-(1-bromo-6-fluoro-1-methyl-2-oxo-3H-inden-4-yl)-N-ethylcarbamate

C17H21BrFNO3 — CID 166132639

IUPACtert-butyl N-(1-bromo-6-fluoro-1-methyl-2-oxo-3H-inden-4-yl)-N-ethylcarbamate
SMILESCCN(C(=O)OC(C)(C)C)c1cc(F)cc2c1CC(=O)C2(C)Br
InChIInChI=1S/C17H21BrFNO3/c1-6-20(15(22)23-16(2,3)4)13-8-10(19)7-12-11(13)9-14(21)17(12,5)18/h7-8H,6,9H2,1-5H3
InChIKeyVUUXPMIJEIDXMR-UHFFFAOYSA-N
MW386.26 g/mol
LogP4.32
Rot. Bonds2

About tert-butyl N-(1-bromo-6-fluoro-1-methyl-2-oxo-3H-inden-4-yl)-N-ethylcarbamate

tert-butyl N-(1-bromo-6-fluoro-1-methyl-2-oxo-3H-inden-4-yl)-N-ethylcarbamate (PubChem CID 166132639) has the molecular formula C17H21BrFNO3 and a molecular weight of 386.26 g/mol. Its IUPAC name is tert-butyl N-(1-bromo-6-fluoro-1-methyl-2-oxo-3H-inden-4-yl)-N-ethylcarbamate.

Molecular Properties

Compound Nametert-butyl N-(1-bromo-6-fluoro-1-methyl-2-oxo-3H-inden-4-yl)-N-ethylcarbamate
PubChem CID166132639
Molecular FormulaC17H21BrFNO3
Molecular Weight386.26 g/mol
Exact Mass385.07
IUPAC Nametert-butyl N-(1-bromo-6-fluoro-1-methyl-2-oxo-3H-inden-4-yl)-N-ethylcarbamate
SMILESCCN(C(=O)OC(C)(C)C)c1cc(F)cc2c1CC(=O)C2(C)Br
InChIInChI=1S/C17H21BrFNO3/c1-6-20(15(22)23-16(2,3)4)13-8-10(19)7-12-11(13)9-14(21)17(12,5)18/h7-8H,6,9H2,1-5H3
InChIKeyVUUXPMIJEIDXMR-UHFFFAOYSA-N
XLogP4.32
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.26
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[2-amino-3-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-fluorophenyl]acetate
CID 166132770
methyl 2-[3-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-fluoro-2-nitrophenyl]acetate
CID 166132866
tert-butyl N-ethyl-N-(3-fluoro-2-oxo-1H-pyridin-4-yl)carbamate
CID 118622440
tert-butyl N-ethyl-N-(3-fluoro-4-nitrophenyl)carbamate
CID 125115881
tert-butyl N-ethyl-N-[5-fluoro-2-methyl-3-(1-oxo-2-piperidin-1-ylpropan-2-yl)phenyl]carbamate
CID 166132813
tert-butyl N-ethyl-N-[6-fluoro-2,4-bis(methylsulfanyl)-9H-pyrimido[4,5-b]indol-8-yl]carbamate
CID 175765197
tert-butyl N-[2-(aminomethyl)phenyl]-N-ethylcarbamate
CID 70071054
tert-butyl N-(6-chloro-4-methyl-3-pyridinyl)-N-ethylcarbamate
CID 165411532
tert-butyl N-(3,4-dichloro-6-fluoro-9H-pyrido[2,3-b]indol-8-yl)-N-ethylcarbamate
CID 140943966
tert-butyl N-ethyl-N-[6-fluoro-2,4-bis(methylsulfonyl)-9H-pyrimido[4,5-b]indol-8-yl]carbamate
CID 175765189
tert-butyl N-(2-amino-3,5-difluorophenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 122618961
tert-butyl N-ethyl-N-(3-methylsulfanylphenyl)carbamate
CID 139972373

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(1-bromo-6-fluoro-1-methyl-2-oxo-3H-inden-4-yl)-N-ethylcarbamate?
The IUPAC name of tert-butyl N-(1-bromo-6-fluoro-1-methyl-2-oxo-3H-inden-4-yl)-N-ethylcarbamate (CID 166132639) is tert-butyl N-(1-bromo-6-fluoro-1-methyl-2-oxo-3H-inden-4-yl)-N-ethylcarbamate.
What is the SMILES notation for tert-butyl N-(1-bromo-6-fluoro-1-methyl-2-oxo-3H-inden-4-yl)-N-ethylcarbamate?
The canonical SMILES for tert-butyl N-(1-bromo-6-fluoro-1-methyl-2-oxo-3H-inden-4-yl)-N-ethylcarbamate is CCN(C(=O)OC(C)(C)C)c1cc(F)cc2c1CC(=O)C2(C)Br.
What is the InChIKey of tert-butyl N-(1-bromo-6-fluoro-1-methyl-2-oxo-3H-inden-4-yl)-N-ethylcarbamate?
The InChIKey is VUUXPMIJEIDXMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrFNO3/c1-6-20(15(22)23-16(2,3)4)13-8-10(19)7-12-11(13)9-14(21)17(12,5)18/h7-8H,6,9H2,1-5H3.
What are the key properties of tert-butyl N-(1-bromo-6-fluoro-1-methyl-2-oxo-3H-inden-4-yl)-N-ethylcarbamate?
tert-butyl N-(1-bromo-6-fluoro-1-methyl-2-oxo-3H-inden-4-yl)-N-ethylcarbamate has a molecular weight of 386.26 g/mol, XLogP of 4.32, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(1-bromo-6-fluoro-1-methyl-2-oxo-3H-inden-4-yl)-N-ethylcarbamate is sourced from PubChem (CID 166132639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).