1-benzyl-4-(1-bromocyclopentyl)-3,3-dimethylazetidin-2-one

C17H22BrNO — CID 11427655

IUPAC1-benzyl-4-(1-bromocyclopentyl)-3,3-dimethylazetidin-2-one
SMILESCC1(C)C(=O)N(Cc2ccccc2)C1C1(Br)CCCC1
InChIInChI=1S/C17H22BrNO/c1-16(2)14(17(18)10-6-7-11-17)19(15(16)20)12-13-8-4-3-5-9-13/h3-5,8-9,14H,6-7,10-12H2,1-2H3
InChIKeyQHCBTYJUFAHNKC-UHFFFAOYSA-N
MW336.27 g/mol
LogP4.13
Rot. Bonds3

About 1-benzyl-4-(1-bromocyclopentyl)-3,3-dimethylazetidin-2-one

1-benzyl-4-(1-bromocyclopentyl)-3,3-dimethylazetidin-2-one (PubChem CID 11427655) has the molecular formula C17H22BrNO and a molecular weight of 336.27 g/mol. Its IUPAC name is 1-benzyl-4-(1-bromocyclopentyl)-3,3-dimethylazetidin-2-one.

Molecular Properties

Compound Name1-benzyl-4-(1-bromocyclopentyl)-3,3-dimethylazetidin-2-one
PubChem CID11427655
Molecular FormulaC17H22BrNO
Molecular Weight336.27 g/mol
Exact Mass335.09
IUPAC Name1-benzyl-4-(1-bromocyclopentyl)-3,3-dimethylazetidin-2-one
SMILESCC1(C)C(=O)N(Cc2ccccc2)C1C1(Br)CCCC1
InChIInChI=1S/C17H22BrNO/c1-16(2)14(17(18)10-6-7-11-17)19(15(16)20)12-13-8-4-3-5-9-13/h3-5,8-9,14H,6-7,10-12H2,1-2H3
InChIKeyQHCBTYJUFAHNKC-UHFFFAOYSA-N
XLogP4.13
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.27
LogP ≤ 54.13
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-benzyl-4-(1-bromocyclopentyl)-3,3-dimethylazetidin-2-one?
The IUPAC name of 1-benzyl-4-(1-bromocyclopentyl)-3,3-dimethylazetidin-2-one (CID 11427655) is 1-benzyl-4-(1-bromocyclopentyl)-3,3-dimethylazetidin-2-one.
What is the SMILES notation for 1-benzyl-4-(1-bromocyclopentyl)-3,3-dimethylazetidin-2-one?
The canonical SMILES for 1-benzyl-4-(1-bromocyclopentyl)-3,3-dimethylazetidin-2-one is CC1(C)C(=O)N(Cc2ccccc2)C1C1(Br)CCCC1.
What is the InChIKey of 1-benzyl-4-(1-bromocyclopentyl)-3,3-dimethylazetidin-2-one?
The InChIKey is QHCBTYJUFAHNKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrNO/c1-16(2)14(17(18)10-6-7-11-17)19(15(16)20)12-13-8-4-3-5-9-13/h3-5,8-9,14H,6-7,10-12H2,1-2H3.
What are the key properties of 1-benzyl-4-(1-bromocyclopentyl)-3,3-dimethylazetidin-2-one?
1-benzyl-4-(1-bromocyclopentyl)-3,3-dimethylazetidin-2-one has a molecular weight of 336.27 g/mol, XLogP of 4.13, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-(1-bromocyclopentyl)-3,3-dimethylazetidin-2-one is sourced from PubChem (CID 11427655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).