azane;ditert-butyl 2-(1-bromoethyl)propanedioate

C13H26BrNO4 — CID 175061151

IUPACazane;ditert-butyl 2-(1-bromoethyl)propanedioate
SMILESCC(Br)C(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.N
InChIInChI=1S/C13H23BrO4.H3N/c1-8(14)9(10(15)17-12(2,3)4)11(16)18-13(5,6)7;/h8-9H,1-7H3;1H3
InChIKeyYSJSMVYDSJPTAD-UHFFFAOYSA-N
MW340.26 g/mol
LogP3.23
Rot. Bonds3

About azane;ditert-butyl 2-(1-bromoethyl)propanedioate

azane;ditert-butyl 2-(1-bromoethyl)propanedioate (PubChem CID 175061151) has the molecular formula C13H26BrNO4 and a molecular weight of 340.26 g/mol. Its IUPAC name is azane;ditert-butyl 2-(1-bromoethyl)propanedioate.

Molecular Properties

Compound Nameazane;ditert-butyl 2-(1-bromoethyl)propanedioate
PubChem CID175061151
Molecular FormulaC13H26BrNO4
Molecular Weight340.26 g/mol
Exact Mass339.10
IUPAC Nameazane;ditert-butyl 2-(1-bromoethyl)propanedioate
SMILESCC(Br)C(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.N
InChIInChI=1S/C13H23BrO4.H3N/c1-8(14)9(10(15)17-12(2,3)4)11(16)18-13(5,6)7;/h8-9H,1-7H3;1H3
InChIKeyYSJSMVYDSJPTAD-UHFFFAOYSA-N
XLogP3.23
TPSA87.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.26
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of azane;ditert-butyl 2-(1-bromoethyl)propanedioate?
The IUPAC name of azane;ditert-butyl 2-(1-bromoethyl)propanedioate (CID 175061151) is azane;ditert-butyl 2-(1-bromoethyl)propanedioate.
What is the SMILES notation for azane;ditert-butyl 2-(1-bromoethyl)propanedioate?
The canonical SMILES for azane;ditert-butyl 2-(1-bromoethyl)propanedioate is CC(Br)C(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.N.
What is the InChIKey of azane;ditert-butyl 2-(1-bromoethyl)propanedioate?
The InChIKey is YSJSMVYDSJPTAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23BrO4.H3N/c1-8(14)9(10(15)17-12(2,3)4)11(16)18-13(5,6)7;/h8-9H,1-7H3;1H3.
What are the key properties of azane;ditert-butyl 2-(1-bromoethyl)propanedioate?
azane;ditert-butyl 2-(1-bromoethyl)propanedioate has a molecular weight of 340.26 g/mol, XLogP of 3.23, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for azane;ditert-butyl 2-(1-bromoethyl)propanedioate is sourced from PubChem (CID 175061151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).