2-(3-benzyl-1-bromo-3-azabicyclo[3.1.0]hexan-6-yl)acetic acid

C14H16BrNO2 — CID 156779776

IUPAC2-(3-benzyl-1-bromo-3-azabicyclo[3.1.0]hexan-6-yl)acetic acid
SMILESO=C(O)CC1C2CN(Cc3ccccc3)CC12Br
InChIInChI=1S/C14H16BrNO2/c15-14-9-16(7-10-4-2-1-3-5-10)8-12(14)11(14)6-13(17)18/h1-5,11-12H,6-9H2,(H,17,18)
InChIKeyRDXVEPZLUHGWAV-UHFFFAOYSA-N
MW310.19 g/mol
LogP2.36
Rot. Bonds4

About 2-(3-benzyl-1-bromo-3-azabicyclo[3.1.0]hexan-6-yl)acetic acid

2-(3-benzyl-1-bromo-3-azabicyclo[3.1.0]hexan-6-yl)acetic acid (PubChem CID 156779776) has the molecular formula C14H16BrNO2 and a molecular weight of 310.19 g/mol. Its IUPAC name is 2-(3-benzyl-1-bromo-3-azabicyclo[3.1.0]hexan-6-yl)acetic acid.

Molecular Properties

Compound Name2-(3-benzyl-1-bromo-3-azabicyclo[3.1.0]hexan-6-yl)acetic acid
PubChem CID156779776
Molecular FormulaC14H16BrNO2
Molecular Weight310.19 g/mol
Exact Mass309.04
IUPAC Name2-(3-benzyl-1-bromo-3-azabicyclo[3.1.0]hexan-6-yl)acetic acid
SMILESO=C(O)CC1C2CN(Cc3ccccc3)CC12Br
InChIInChI=1S/C14H16BrNO2/c15-14-9-16(7-10-4-2-1-3-5-10)8-12(14)11(14)6-13(17)18/h1-5,11-12H,6-9H2,(H,17,18)
InChIKeyRDXVEPZLUHGWAV-UHFFFAOYSA-N
XLogP2.36
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.19
LogP ≤ 52.36
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 2-(3-benzyl-1-bromo-3-azabicyclo[3.1.0]hexan-6-yl)acetic acid?
The IUPAC name of 2-(3-benzyl-1-bromo-3-azabicyclo[3.1.0]hexan-6-yl)acetic acid (CID 156779776) is 2-(3-benzyl-1-bromo-3-azabicyclo[3.1.0]hexan-6-yl)acetic acid.
What is the SMILES notation for 2-(3-benzyl-1-bromo-3-azabicyclo[3.1.0]hexan-6-yl)acetic acid?
The canonical SMILES for 2-(3-benzyl-1-bromo-3-azabicyclo[3.1.0]hexan-6-yl)acetic acid is O=C(O)CC1C2CN(Cc3ccccc3)CC12Br.
What is the InChIKey of 2-(3-benzyl-1-bromo-3-azabicyclo[3.1.0]hexan-6-yl)acetic acid?
The InChIKey is RDXVEPZLUHGWAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNO2/c15-14-9-16(7-10-4-2-1-3-5-10)8-12(14)11(14)6-13(17)18/h1-5,11-12H,6-9H2,(H,17,18).
What are the key properties of 2-(3-benzyl-1-bromo-3-azabicyclo[3.1.0]hexan-6-yl)acetic acid?
2-(3-benzyl-1-bromo-3-azabicyclo[3.1.0]hexan-6-yl)acetic acid has a molecular weight of 310.19 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-benzyl-1-bromo-3-azabicyclo[3.1.0]hexan-6-yl)acetic acid is sourced from PubChem (CID 156779776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).