N-(1-bromo-3-methoxypropan-2-yl)tricyclo[3.2.1.02,4]octane-3-carboxamide

C13H20BrNO2 — CID 106184432

IUPACN-(1-bromo-3-methoxypropan-2-yl)tricyclo[3.2.1.02,4]octane-3-carboxamide
SMILESCOCC(CBr)NC(=O)C1C2C3CCC(C3)C12
InChIInChI=1S/C13H20BrNO2/c1-17-6-9(5-14)15-13(16)12-10-7-2-3-8(4-7)11(10)12/h7-12H,2-6H2,1H3,(H,15,16)
InChIKeyDTUUQWZZWSIURG-UHFFFAOYSA-N
MW302.21 g/mol
LogP1.80
Rot. Bonds5

About N-(1-bromo-3-methoxypropan-2-yl)tricyclo[3.2.1.02,4]octane-3-carboxamide

N-(1-bromo-3-methoxypropan-2-yl)tricyclo[3.2.1.02,4]octane-3-carboxamide (PubChem CID 106184432) has the molecular formula C13H20BrNO2 and a molecular weight of 302.21 g/mol. Its IUPAC name is N-(1-bromo-3-methoxypropan-2-yl)tricyclo[3.2.1.02,4]octane-3-carboxamide.

Molecular Properties

Compound NameN-(1-bromo-3-methoxypropan-2-yl)tricyclo[3.2.1.02,4]octane-3-carboxamide
PubChem CID106184432
Molecular FormulaC13H20BrNO2
Molecular Weight302.21 g/mol
Exact Mass301.07
IUPAC NameN-(1-bromo-3-methoxypropan-2-yl)tricyclo[3.2.1.02,4]octane-3-carboxamide
SMILESCOCC(CBr)NC(=O)C1C2C3CCC(C3)C12
InChIInChI=1S/C13H20BrNO2/c1-17-6-9(5-14)15-13(16)12-10-7-2-3-8(4-7)11(10)12/h7-12H,2-6H2,1H3,(H,15,16)
InChIKeyDTUUQWZZWSIURG-UHFFFAOYSA-N
XLogP1.80
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.21
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(1-bromo-3-methoxypropan-2-yl)tricyclo[3.2.1.02,4]octane-3-carboxamide?
The IUPAC name of N-(1-bromo-3-methoxypropan-2-yl)tricyclo[3.2.1.02,4]octane-3-carboxamide (CID 106184432) is N-(1-bromo-3-methoxypropan-2-yl)tricyclo[3.2.1.02,4]octane-3-carboxamide.
What is the SMILES notation for N-(1-bromo-3-methoxypropan-2-yl)tricyclo[3.2.1.02,4]octane-3-carboxamide?
The canonical SMILES for N-(1-bromo-3-methoxypropan-2-yl)tricyclo[3.2.1.02,4]octane-3-carboxamide is COCC(CBr)NC(=O)C1C2C3CCC(C3)C12.
What is the InChIKey of N-(1-bromo-3-methoxypropan-2-yl)tricyclo[3.2.1.02,4]octane-3-carboxamide?
The InChIKey is DTUUQWZZWSIURG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrNO2/c1-17-6-9(5-14)15-13(16)12-10-7-2-3-8(4-7)11(10)12/h7-12H,2-6H2,1H3,(H,15,16).
What are the key properties of N-(1-bromo-3-methoxypropan-2-yl)tricyclo[3.2.1.02,4]octane-3-carboxamide?
N-(1-bromo-3-methoxypropan-2-yl)tricyclo[3.2.1.02,4]octane-3-carboxamide has a molecular weight of 302.21 g/mol, XLogP of 1.80, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-bromo-3-methoxypropan-2-yl)tricyclo[3.2.1.02,4]octane-3-carboxamide is sourced from PubChem (CID 106184432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).