1-[[1-(bromomethyl)cyclopentyl]methyl]-5-tert-butylazepan-2-one

C17H30BrNO — CID 65001178

IUPAC1-[[1-(bromomethyl)cyclopentyl]methyl]-5-tert-butylazepan-2-one
SMILESCC(C)(C)C1CCC(=O)N(CC2(CBr)CCCC2)CC1
InChIInChI=1S/C17H30BrNO/c1-16(2,3)14-6-7-15(20)19(11-8-14)13-17(12-18)9-4-5-10-17/h14H,4-13H2,1-3H3
InChIKeySYWZXCFHMIPODW-UHFFFAOYSA-N
MW344.34 g/mol
LogP4.62
Rot. Bonds3

About 1-[[1-(bromomethyl)cyclopentyl]methyl]-5-tert-butylazepan-2-one

1-[[1-(bromomethyl)cyclopentyl]methyl]-5-tert-butylazepan-2-one (PubChem CID 65001178) has the molecular formula C17H30BrNO and a molecular weight of 344.34 g/mol. Its IUPAC name is 1-[[1-(bromomethyl)cyclopentyl]methyl]-5-tert-butylazepan-2-one.

Molecular Properties

Compound Name1-[[1-(bromomethyl)cyclopentyl]methyl]-5-tert-butylazepan-2-one
PubChem CID65001178
Molecular FormulaC17H30BrNO
Molecular Weight344.34 g/mol
Exact Mass343.15
IUPAC Name1-[[1-(bromomethyl)cyclopentyl]methyl]-5-tert-butylazepan-2-one
SMILESCC(C)(C)C1CCC(=O)N(CC2(CBr)CCCC2)CC1
InChIInChI=1S/C17H30BrNO/c1-16(2,3)14-6-7-15(20)19(11-8-14)13-17(12-18)9-4-5-10-17/h14H,4-13H2,1-3H3
InChIKeySYWZXCFHMIPODW-UHFFFAOYSA-N
XLogP4.62
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.34
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 1-[[1-(bromomethyl)cyclopentyl]methyl]-5-tert-butylazepan-2-one?
The IUPAC name of 1-[[1-(bromomethyl)cyclopentyl]methyl]-5-tert-butylazepan-2-one (CID 65001178) is 1-[[1-(bromomethyl)cyclopentyl]methyl]-5-tert-butylazepan-2-one.
What is the SMILES notation for 1-[[1-(bromomethyl)cyclopentyl]methyl]-5-tert-butylazepan-2-one?
The canonical SMILES for 1-[[1-(bromomethyl)cyclopentyl]methyl]-5-tert-butylazepan-2-one is CC(C)(C)C1CCC(=O)N(CC2(CBr)CCCC2)CC1.
What is the InChIKey of 1-[[1-(bromomethyl)cyclopentyl]methyl]-5-tert-butylazepan-2-one?
The InChIKey is SYWZXCFHMIPODW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30BrNO/c1-16(2,3)14-6-7-15(20)19(11-8-14)13-17(12-18)9-4-5-10-17/h14H,4-13H2,1-3H3.
What are the key properties of 1-[[1-(bromomethyl)cyclopentyl]methyl]-5-tert-butylazepan-2-one?
1-[[1-(bromomethyl)cyclopentyl]methyl]-5-tert-butylazepan-2-one has a molecular weight of 344.34 g/mol, XLogP of 4.62, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(bromomethyl)cyclopentyl]methyl]-5-tert-butylazepan-2-one is sourced from PubChem (CID 65001178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).