N-(3-bromo-4-methoxybutyl)-2,4,5-trimethyloxolane-3-carboxamide

C13H24BrNO3 — CID 106245062

IUPACN-(3-bromo-4-methoxybutyl)-2,4,5-trimethyloxolane-3-carboxamide
SMILESCOCC(Br)CCNC(=O)C1C(C)OC(C)C1C
InChIInChI=1S/C13H24BrNO3/c1-8-9(2)18-10(3)12(8)13(16)15-6-5-11(14)7-17-4/h8-12H,5-7H2,1-4H3,(H,15,16)
InChIKeyDFTCRNZUJVVDCC-UHFFFAOYSA-N
MW322.24 g/mol
LogP1.96
Rot. Bonds6

About N-(3-bromo-4-methoxybutyl)-2,4,5-trimethyloxolane-3-carboxamide

N-(3-bromo-4-methoxybutyl)-2,4,5-trimethyloxolane-3-carboxamide (PubChem CID 106245062) has the molecular formula C13H24BrNO3 and a molecular weight of 322.24 g/mol. Its IUPAC name is N-(3-bromo-4-methoxybutyl)-2,4,5-trimethyloxolane-3-carboxamide.

Molecular Properties

Compound NameN-(3-bromo-4-methoxybutyl)-2,4,5-trimethyloxolane-3-carboxamide
PubChem CID106245062
Molecular FormulaC13H24BrNO3
Molecular Weight322.24 g/mol
Exact Mass321.09
IUPAC NameN-(3-bromo-4-methoxybutyl)-2,4,5-trimethyloxolane-3-carboxamide
SMILESCOCC(Br)CCNC(=O)C1C(C)OC(C)C1C
InChIInChI=1S/C13H24BrNO3/c1-8-9(2)18-10(3)12(8)13(16)15-6-5-11(14)7-17-4/h8-12H,5-7H2,1-4H3,(H,15,16)
InChIKeyDFTCRNZUJVVDCC-UHFFFAOYSA-N
XLogP1.96
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.24
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,4,5-trimethyl-N-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]oxolane-3-carboxamide
CID 167888454
2-bromo-3-methyl-N-[2-(oxolan-2-yl)ethyl]butanamide
CID 61040205
N-(3-aminopropyl)-N-ethyl-2,4,5-trimethyloxolane-3-carboxamide
CID 65152016
N-(3-aminopropyl)-2,4,5-trimethyl-N-propyloxolane-3-carboxamide
CID 65152019
N-(3-amino-2-methylpropyl)-N-ethyl-2,4,5-trimethyloxolane-3-carboxamide
CID 65152222
N-(3-amino-2-methylpropyl)-N,2,4,5-tetramethyloxolane-3-carboxamide
CID 65152225
N-(3-aminopropyl)-2,4,5-trimethyl-N-(2-methylpropyl)oxolane-3-carboxamide
CID 65152273
N-(4-aminobutan-2-yl)-2,4,5-trimethyloxolane-3-carboxamide
CID 65152322
N-(5-aminopentyl)-2,4,5-trimethyloxolane-3-carboxamide
CID 65152470
N-(2-aminoethyl)-2,4,5-trimethyloxolane-3-carboxamide
CID 65152514
N-(3-aminopropyl)-N,2,4,5-tetramethyloxolane-3-carboxamide
CID 65152556
N-(4-aminobutyl)-2,4,5-trimethyloxolane-3-carboxamide
CID 65152566

Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-4-methoxybutyl)-2,4,5-trimethyloxolane-3-carboxamide?
The IUPAC name of N-(3-bromo-4-methoxybutyl)-2,4,5-trimethyloxolane-3-carboxamide (CID 106245062) is N-(3-bromo-4-methoxybutyl)-2,4,5-trimethyloxolane-3-carboxamide.
What is the SMILES notation for N-(3-bromo-4-methoxybutyl)-2,4,5-trimethyloxolane-3-carboxamide?
The canonical SMILES for N-(3-bromo-4-methoxybutyl)-2,4,5-trimethyloxolane-3-carboxamide is COCC(Br)CCNC(=O)C1C(C)OC(C)C1C.
What is the InChIKey of N-(3-bromo-4-methoxybutyl)-2,4,5-trimethyloxolane-3-carboxamide?
The InChIKey is DFTCRNZUJVVDCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24BrNO3/c1-8-9(2)18-10(3)12(8)13(16)15-6-5-11(14)7-17-4/h8-12H,5-7H2,1-4H3,(H,15,16).
What are the key properties of N-(3-bromo-4-methoxybutyl)-2,4,5-trimethyloxolane-3-carboxamide?
N-(3-bromo-4-methoxybutyl)-2,4,5-trimethyloxolane-3-carboxamide has a molecular weight of 322.24 g/mol, XLogP of 1.96, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-4-methoxybutyl)-2,4,5-trimethyloxolane-3-carboxamide is sourced from PubChem (CID 106245062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).