3-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]cyclobutane-1-carboxylic acid

C16H15Cl2NO3 — CID 167927597

IUPAC3-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]cyclobutane-1-carboxylic acid
SMILESO=C(O)C1CC(NCc2ccc(-c3cc(Cl)ccc3Cl)o2)C1
InChIInChI=1S/C16H15Cl2NO3/c17-10-1-3-14(18)13(7-10)15-4-2-12(22-15)8-19-11-5-9(6-11)16(20)21/h1-4,7,9,11,19H,5-6,8H2,(H,20,21)
InChIKeyNTCOWJUZJYLAEQ-UHFFFAOYSA-N
MW340.21 g/mol
LogP4.21
Rot. Bonds5

About 3-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]cyclobutane-1-carboxylic acid

3-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]cyclobutane-1-carboxylic acid (PubChem CID 167927597) has the molecular formula C16H15Cl2NO3 and a molecular weight of 340.21 g/mol. Its IUPAC name is 3-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]cyclobutane-1-carboxylic acid
PubChem CID167927597
Molecular FormulaC16H15Cl2NO3
Molecular Weight340.21 g/mol
Exact Mass339.04
IUPAC Name3-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]cyclobutane-1-carboxylic acid
SMILESO=C(O)C1CC(NCc2ccc(-c3cc(Cl)ccc3Cl)o2)C1
InChIInChI=1S/C16H15Cl2NO3/c17-10-1-3-14(18)13(7-10)15-4-2-12(22-15)8-19-11-5-9(6-11)16(20)21/h1-4,7,9,11,19H,5-6,8H2,(H,20,21)
InChIKeyNTCOWJUZJYLAEQ-UHFFFAOYSA-N
XLogP4.21
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.21
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]cyclobutane-1-carboxylic acid?
The IUPAC name of 3-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]cyclobutane-1-carboxylic acid (CID 167927597) is 3-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]cyclobutane-1-carboxylic acid?
The canonical SMILES for 3-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]cyclobutane-1-carboxylic acid is O=C(O)C1CC(NCc2ccc(-c3cc(Cl)ccc3Cl)o2)C1.
What is the InChIKey of 3-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]cyclobutane-1-carboxylic acid?
The InChIKey is NTCOWJUZJYLAEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Cl2NO3/c17-10-1-3-14(18)13(7-10)15-4-2-12(22-15)8-19-11-5-9(6-11)16(20)21/h1-4,7,9,11,19H,5-6,8H2,(H,20,21).
What are the key properties of 3-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]cyclobutane-1-carboxylic acid?
3-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]cyclobutane-1-carboxylic acid has a molecular weight of 340.21 g/mol, XLogP of 4.21, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 167927597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).