tert-butyl N-(1-amino-4-bromo-1,3-dioxobutan-2-yl)carbamate

C9H15BrN2O4 — CID 88696472

IUPACtert-butyl N-(1-amino-4-bromo-1,3-dioxobutan-2-yl)carbamate
SMILESCC(C)(C)OC(=O)NC(C(N)=O)C(=O)CBr
InChIInChI=1S/C9H15BrN2O4/c1-9(2,3)16-8(15)12-6(7(11)14)5(13)4-10/h6H,4H2,1-3H3,(H2,11,14)(H,12,15)
InChIKeyGUWVZQIOYDFKEP-UHFFFAOYSA-N
MW295.13 g/mol
LogP0.33
Rot. Bonds4

About tert-butyl N-(1-amino-4-bromo-1,3-dioxobutan-2-yl)carbamate

tert-butyl N-(1-amino-4-bromo-1,3-dioxobutan-2-yl)carbamate (PubChem CID 88696472) has the molecular formula C9H15BrN2O4 and a molecular weight of 295.13 g/mol. Its IUPAC name is tert-butyl N-(1-amino-4-bromo-1,3-dioxobutan-2-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(1-amino-4-bromo-1,3-dioxobutan-2-yl)carbamate
PubChem CID88696472
Molecular FormulaC9H15BrN2O4
Molecular Weight295.13 g/mol
Exact Mass294.02
IUPAC Nametert-butyl N-(1-amino-4-bromo-1,3-dioxobutan-2-yl)carbamate
SMILESCC(C)(C)OC(=O)NC(C(N)=O)C(=O)CBr
InChIInChI=1S/C9H15BrN2O4/c1-9(2,3)16-8(15)12-6(7(11)14)5(13)4-10/h6H,4H2,1-3H3,(H2,11,14)(H,12,15)
InChIKeyGUWVZQIOYDFKEP-UHFFFAOYSA-N
XLogP0.33
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.13
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(2R)-4-bromo-3-oxobutan-2-yl]carbamate
CID 146049642
tert-butyl N-(4-bromo-3-oxobutan-2-yl)carbamate
CID 112704269
tert-butyl N-(5-bromo-3-methyl-4-oxopentan-2-yl)carbamate
CID 104701941
tert-butyl N-[(2S)-1-amino-1-oxopropan-2-yl]carbamate
CID 7015295
tert-butyl N-[(2S)-1,4-diamino-1,4-dioxobutan-2-yl]carbamate
CID 7034344
tert-butyl N-[4-bromo-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate
CID 171479568
(3S)-4-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 7018765
tert-butyl N-(2-bromoacetyl)carbamate
CID 46224013
tert-butyl N-[(2S,3S)-4-amino-3-methyl-4-oxobutan-2-yl]carbamate
CID 130935417
tert-butyl N-(1-amino-3-methyl-1-oxobutan-2-yl)carbamate
CID 11367915
tert-butyl N-[(4S)-6-carbamoyl-2,8-dimethylnonan-4-yl]carbamate
CID 10805236
tert-butyl N-(1-amino-2-hydroxy-1-oxopentan-3-yl)carbamate
CID 143352872

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(1-amino-4-bromo-1,3-dioxobutan-2-yl)carbamate?
The IUPAC name of tert-butyl N-(1-amino-4-bromo-1,3-dioxobutan-2-yl)carbamate (CID 88696472) is tert-butyl N-(1-amino-4-bromo-1,3-dioxobutan-2-yl)carbamate.
What is the SMILES notation for tert-butyl N-(1-amino-4-bromo-1,3-dioxobutan-2-yl)carbamate?
The canonical SMILES for tert-butyl N-(1-amino-4-bromo-1,3-dioxobutan-2-yl)carbamate is CC(C)(C)OC(=O)NC(C(N)=O)C(=O)CBr.
What is the InChIKey of tert-butyl N-(1-amino-4-bromo-1,3-dioxobutan-2-yl)carbamate?
The InChIKey is GUWVZQIOYDFKEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15BrN2O4/c1-9(2,3)16-8(15)12-6(7(11)14)5(13)4-10/h6H,4H2,1-3H3,(H2,11,14)(H,12,15).
What are the key properties of tert-butyl N-(1-amino-4-bromo-1,3-dioxobutan-2-yl)carbamate?
tert-butyl N-(1-amino-4-bromo-1,3-dioxobutan-2-yl)carbamate has a molecular weight of 295.13 g/mol, XLogP of 0.33, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(1-amino-4-bromo-1,3-dioxobutan-2-yl)carbamate is sourced from PubChem (CID 88696472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).