tert-butyl (2S)-2-bromopropanoate

C7H13BrO2 — CID 12882378

IUPACtert-butyl (2S)-2-bromopropanoate
SMILESC[C@H](Br)C(=O)OC(C)(C)C
InChIInChI=1S/C7H13BrO2/c1-5(8)6(9)10-7(2,3)4/h5H,1-4H3/t5-/m0/s1
InChIKeyCVAWKJKISIPBOD-YFKPBYRVSA-N
MW209.08 g/mol
LogP2.11
Rot. Bonds1

About tert-butyl (2S)-2-bromopropanoate

tert-butyl (2S)-2-bromopropanoate (PubChem CID 12882378) has the molecular formula C7H13BrO2 and a molecular weight of 209.08 g/mol. Its IUPAC name is tert-butyl (2S)-2-bromopropanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-bromopropanoate
PubChem CID12882378
Molecular FormulaC7H13BrO2
Molecular Weight209.08 g/mol
Exact Mass208.01
IUPAC Nametert-butyl (2S)-2-bromopropanoate
SMILESC[C@H](Br)C(=O)OC(C)(C)C
InChIInChI=1S/C7H13BrO2/c1-5(8)6(9)10-7(2,3)4/h5H,1-4H3/t5-/m0/s1
InChIKeyCVAWKJKISIPBOD-YFKPBYRVSA-N
XLogP2.11
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.08
LogP ≤ 52.11
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

ditert-butyl 2-(1-bromoethyl)propanedioate
CID 175061152
azane;ditert-butyl 2-(1-bromoethyl)propanedioate
CID 175061151
tert-butyl 2-bromo-3,3-dimethylbutanoate
CID 22003546
tert-butyl 3-bromo-2-oxobutanoate
CID 23470149
tert-butyl (2S)-2-aminopropanoate;dihydrochloride
CID 142726161
tert-butyl (2S,3S)-2,3-dihydroxybutanoate
CID 24741378
tert-butyl 2-fluoropropanoate
CID 91554233
tert-butyl 3,3-diamino-2-methylpropanoate
CID 18761797
tert-butyl 4-amino-2-bromobutanoate
CID 57000129
tert-butyl (2S)-2-methyl-3-oxopropanoate
CID 58446027
tert-butyl (2R,3S)-2-amino-3-hydroxybutanoate
CID 6941814
[(2S,3S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]azanium
CID 7009962

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-bromopropanoate?
The IUPAC name of tert-butyl (2S)-2-bromopropanoate (CID 12882378) is tert-butyl (2S)-2-bromopropanoate.
What is the SMILES notation for tert-butyl (2S)-2-bromopropanoate?
The canonical SMILES for tert-butyl (2S)-2-bromopropanoate is C[C@H](Br)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-bromopropanoate?
The InChIKey is CVAWKJKISIPBOD-YFKPBYRVSA-N. The full InChI is InChI=1S/C7H13BrO2/c1-5(8)6(9)10-7(2,3)4/h5H,1-4H3/t5-/m0/s1.
What are the key properties of tert-butyl (2S)-2-bromopropanoate?
tert-butyl (2S)-2-bromopropanoate has a molecular weight of 209.08 g/mol, XLogP of 2.11, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-bromopropanoate is sourced from PubChem (CID 12882378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).