2-tert-butyl-6-(3,4-dichlorophenyl)-1-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylic acid

C18H23Cl2NO3 — CID 68870695

IUPAC2-tert-butyl-6-(3,4-dichlorophenyl)-1-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylic acid
SMILESCC(C)(C)C1N(C(=O)O)CCC2(c3ccc(Cl)c(Cl)c3)CC12CO
InChIInChI=1S/C18H23Cl2NO3/c1-16(2,3)14-18(10-22)9-17(18,6-7-21(14)15(23)24)11-4-5-12(19)13(20)8-11/h4-5,8,14,22H,6-7,9-10H2,1-3H3,(H,23,24)
InChIKeyBPBAKXOFARSUEK-UHFFFAOYSA-N
MW372.29 g/mol
LogP4.41
Rot. Bonds2

About 2-tert-butyl-6-(3,4-dichlorophenyl)-1-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylic acid

2-tert-butyl-6-(3,4-dichlorophenyl)-1-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylic acid (PubChem CID 68870695) has the molecular formula C18H23Cl2NO3 and a molecular weight of 372.29 g/mol. Its IUPAC name is 2-tert-butyl-6-(3,4-dichlorophenyl)-1-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-6-(3,4-dichlorophenyl)-1-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylic acid
PubChem CID68870695
Molecular FormulaC18H23Cl2NO3
Molecular Weight372.29 g/mol
Exact Mass371.11
IUPAC Name2-tert-butyl-6-(3,4-dichlorophenyl)-1-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylic acid
SMILESCC(C)(C)C1N(C(=O)O)CCC2(c3ccc(Cl)c(Cl)c3)CC12CO
InChIInChI=1S/C18H23Cl2NO3/c1-16(2,3)14-18(10-22)9-17(18,6-7-21(14)15(23)24)11-4-5-12(19)13(20)8-11/h4-5,8,14,22H,6-7,9-10H2,1-3H3,(H,23,24)
InChIKeyBPBAKXOFARSUEK-UHFFFAOYSA-N
XLogP4.41
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.29
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 2-tert-butyl-6-(3,4-dichlorophenyl)-1-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-(3,4-dichlorophenyl)-1-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylic acid?
The IUPAC name of 2-tert-butyl-6-(3,4-dichlorophenyl)-1-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylic acid (CID 68870695) is 2-tert-butyl-6-(3,4-dichlorophenyl)-1-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-6-(3,4-dichlorophenyl)-1-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylic acid?
The canonical SMILES for 2-tert-butyl-6-(3,4-dichlorophenyl)-1-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylic acid is CC(C)(C)C1N(C(=O)O)CCC2(c3ccc(Cl)c(Cl)c3)CC12CO.
What is the InChIKey of 2-tert-butyl-6-(3,4-dichlorophenyl)-1-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylic acid?
The InChIKey is BPBAKXOFARSUEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23Cl2NO3/c1-16(2,3)14-18(10-22)9-17(18,6-7-21(14)15(23)24)11-4-5-12(19)13(20)8-11/h4-5,8,14,22H,6-7,9-10H2,1-3H3,(H,23,24).
What are the key properties of 2-tert-butyl-6-(3,4-dichlorophenyl)-1-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylic acid?
2-tert-butyl-6-(3,4-dichlorophenyl)-1-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylic acid has a molecular weight of 372.29 g/mol, XLogP of 4.41, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-(3,4-dichlorophenyl)-1-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylic acid is sourced from PubChem (CID 68870695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).