tert-butyl 2-bromo-3,3-dimethylbutanoate

C10H19BrO2 — CID 22003546

IUPACtert-butyl 2-bromo-3,3-dimethylbutanoate
SMILESCC(C)(C)OC(=O)C(Br)C(C)(C)C
InChIInChI=1S/C10H19BrO2/c1-9(2,3)7(11)8(12)13-10(4,5)6/h7H,1-6H3
InChIKeySUKFFXMCVOWEEA-UHFFFAOYSA-N
MW251.16 g/mol
LogP3.14
Rot. Bonds1

About tert-butyl 2-bromo-3,3-dimethylbutanoate

tert-butyl 2-bromo-3,3-dimethylbutanoate (PubChem CID 22003546) has the molecular formula C10H19BrO2 and a molecular weight of 251.16 g/mol. Its IUPAC name is tert-butyl 2-bromo-3,3-dimethylbutanoate.

Molecular Properties

Compound Nametert-butyl 2-bromo-3,3-dimethylbutanoate
PubChem CID22003546
Molecular FormulaC10H19BrO2
Molecular Weight251.16 g/mol
Exact Mass250.06
IUPAC Nametert-butyl 2-bromo-3,3-dimethylbutanoate
SMILESCC(C)(C)OC(=O)C(Br)C(C)(C)C
InChIInChI=1S/C10H19BrO2/c1-9(2,3)7(11)8(12)13-10(4,5)6/h7H,1-6H3
InChIKeySUKFFXMCVOWEEA-UHFFFAOYSA-N
XLogP3.14
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.16
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S)-2-bromopropanoate
CID 12882378
2-bromo-3,3-dimethylbutanamide
CID 3015203
ditert-butyl 2-(1-bromoethyl)propanedioate
CID 175061152
azane;ditert-butyl 2-(1-bromoethyl)propanedioate
CID 175061151
tert-butyl (2S)-2-amino-3,3-dimethylbutanoate;hydrochloride
CID 56776989
ditert-butyl 2-[bis(sulfanyl)methyl]propanedioate
CID 88515400
tert-butyl 4-amino-2-bromobutanoate
CID 57000129
tert-butyl 3-hydroxy-2,3,4-trimethylpentanoate
CID 66337083
tert-butyl N-carbamoyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 135140582
tert-butyl (2S)-2-aminopropanoate;dihydrochloride
CID 142726161
tert-butyl (2S,3S)-2,3-dihydroxybutanoate
CID 24741378
tert-butyl 2-fluoropropanoate
CID 91554233

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-bromo-3,3-dimethylbutanoate?
The IUPAC name of tert-butyl 2-bromo-3,3-dimethylbutanoate (CID 22003546) is tert-butyl 2-bromo-3,3-dimethylbutanoate.
What is the SMILES notation for tert-butyl 2-bromo-3,3-dimethylbutanoate?
The canonical SMILES for tert-butyl 2-bromo-3,3-dimethylbutanoate is CC(C)(C)OC(=O)C(Br)C(C)(C)C.
What is the InChIKey of tert-butyl 2-bromo-3,3-dimethylbutanoate?
The InChIKey is SUKFFXMCVOWEEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19BrO2/c1-9(2,3)7(11)8(12)13-10(4,5)6/h7H,1-6H3.
What are the key properties of tert-butyl 2-bromo-3,3-dimethylbutanoate?
tert-butyl 2-bromo-3,3-dimethylbutanoate has a molecular weight of 251.16 g/mol, XLogP of 3.14, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-bromo-3,3-dimethylbutanoate is sourced from PubChem (CID 22003546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).