N-(2-bromo-3-methoxypropyl)-N-methyloxolane-3-carboxamide

C10H18BrNO3 — CID 80671642

IUPACN-(2-bromo-3-methoxypropyl)-N-methyloxolane-3-carboxamide
SMILESCOCC(Br)CN(C)C(=O)C1CCOC1
InChIInChI=1S/C10H18BrNO3/c1-12(5-9(11)7-14-2)10(13)8-3-4-15-6-8/h8-9H,3-7H2,1-2H3
InChIKeyZSZIIXTYRGRUNX-UHFFFAOYSA-N
MW280.16 g/mol
LogP0.89
Rot. Bonds5

About N-(2-bromo-3-methoxypropyl)-N-methyloxolane-3-carboxamide

N-(2-bromo-3-methoxypropyl)-N-methyloxolane-3-carboxamide (PubChem CID 80671642) has the molecular formula C10H18BrNO3 and a molecular weight of 280.16 g/mol. Its IUPAC name is N-(2-bromo-3-methoxypropyl)-N-methyloxolane-3-carboxamide.

Molecular Properties

Compound NameN-(2-bromo-3-methoxypropyl)-N-methyloxolane-3-carboxamide
PubChem CID80671642
Molecular FormulaC10H18BrNO3
Molecular Weight280.16 g/mol
Exact Mass279.05
IUPAC NameN-(2-bromo-3-methoxypropyl)-N-methyloxolane-3-carboxamide
SMILESCOCC(Br)CN(C)C(=O)C1CCOC1
InChIInChI=1S/C10H18BrNO3/c1-12(5-9(11)7-14-2)10(13)8-3-4-15-6-8/h8-9H,3-7H2,1-2H3
InChIKeyZSZIIXTYRGRUNX-UHFFFAOYSA-N
XLogP0.89
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.16
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-3-methoxypropyl)-N-methyloxolane-3-carboxamide?
The IUPAC name of N-(2-bromo-3-methoxypropyl)-N-methyloxolane-3-carboxamide (CID 80671642) is N-(2-bromo-3-methoxypropyl)-N-methyloxolane-3-carboxamide.
What is the SMILES notation for N-(2-bromo-3-methoxypropyl)-N-methyloxolane-3-carboxamide?
The canonical SMILES for N-(2-bromo-3-methoxypropyl)-N-methyloxolane-3-carboxamide is COCC(Br)CN(C)C(=O)C1CCOC1.
What is the InChIKey of N-(2-bromo-3-methoxypropyl)-N-methyloxolane-3-carboxamide?
The InChIKey is ZSZIIXTYRGRUNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18BrNO3/c1-12(5-9(11)7-14-2)10(13)8-3-4-15-6-8/h8-9H,3-7H2,1-2H3.
What are the key properties of N-(2-bromo-3-methoxypropyl)-N-methyloxolane-3-carboxamide?
N-(2-bromo-3-methoxypropyl)-N-methyloxolane-3-carboxamide has a molecular weight of 280.16 g/mol, XLogP of 0.89, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-3-methoxypropyl)-N-methyloxolane-3-carboxamide is sourced from PubChem (CID 80671642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).