ditert-butyl (2R)-2-bromopentanedioate

C13H23BrO4 — CID 178130237

IUPACditert-butyl (2R)-2-bromopentanedioate
SMILESCC(C)(C)OC(=O)CC[C@@H](Br)C(=O)OC(C)(C)C
InChIInChI=1S/C13H23BrO4/c1-12(2,3)17-10(15)8-7-9(14)11(16)18-13(4,5)6/h9H,7-8H2,1-6H3/t9-/m1/s1
InChIKeyJGDYCASPBAXOBE-SECBINFHSA-N
MW323.23 g/mol
LogP3.21
Rot. Bonds4

About ditert-butyl (2R)-2-bromopentanedioate

ditert-butyl (2R)-2-bromopentanedioate (PubChem CID 178130237) has the molecular formula C13H23BrO4 and a molecular weight of 323.23 g/mol. Its IUPAC name is ditert-butyl (2R)-2-bromopentanedioate.

Molecular Properties

Compound Nameditert-butyl (2R)-2-bromopentanedioate
PubChem CID178130237
Molecular FormulaC13H23BrO4
Molecular Weight323.23 g/mol
Exact Mass322.08
IUPAC Nameditert-butyl (2R)-2-bromopentanedioate
SMILESCC(C)(C)OC(=O)CC[C@@H](Br)C(=O)OC(C)(C)C
InChIInChI=1S/C13H23BrO4/c1-12(2,3)17-10(15)8-7-9(14)11(16)18-13(4,5)6/h9H,7-8H2,1-6H3/t9-/m1/s1
InChIKeyJGDYCASPBAXOBE-SECBINFHSA-N
XLogP3.21
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.23
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ditert-butyl (2R)-2-bromopentanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-bromo-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoate
CID 131740557
tert-butyl 4-amino-2-bromobutanoate
CID 57000129
tert-butyl (4R)-4-aminopentanoate
CID 58781983
tert-butyl 4-methylpentanoate
CID 14724205
tert-butyl 5-amino-5-bromo-4-oxopentanoate
CID 57006821
ditert-butyl (2S)-2-aminoheptanedioate
CID 129411968
tert-butyl (2R)-2-bromoundecanoate
CID 139709166
ditert-butyl 2-(sulfanylmethyl)pentanedioate
CID 54099863
tert-butyl 4,5-diaminopentanoate
CID 54288904
(2R)-2-amino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 7016383
tert-butyl (4R)-4-bromo-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 11313733
ditert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 86647571

Frequently Asked Questions

What is the IUPAC name of ditert-butyl (2R)-2-bromopentanedioate?
The IUPAC name of ditert-butyl (2R)-2-bromopentanedioate (CID 178130237) is ditert-butyl (2R)-2-bromopentanedioate.
What is the SMILES notation for ditert-butyl (2R)-2-bromopentanedioate?
The canonical SMILES for ditert-butyl (2R)-2-bromopentanedioate is CC(C)(C)OC(=O)CC[C@@H](Br)C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl (2R)-2-bromopentanedioate?
The InChIKey is JGDYCASPBAXOBE-SECBINFHSA-N. The full InChI is InChI=1S/C13H23BrO4/c1-12(2,3)17-10(15)8-7-9(14)11(16)18-13(4,5)6/h9H,7-8H2,1-6H3/t9-/m1/s1.
What are the key properties of ditert-butyl (2R)-2-bromopentanedioate?
ditert-butyl (2R)-2-bromopentanedioate has a molecular weight of 323.23 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (2R)-2-bromopentanedioate is sourced from PubChem (CID 178130237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).