1-[3-amino-1-(5-chloro-7-fluoro-2,3-dihydro-1-benzofuran-4-yl)-3-oxopropyl]cyclopropane-1-carboxylic acid

C15H15ClFNO4 — CID 56984315

IUPAC1-[3-amino-1-(5-chloro-7-fluoro-2,3-dihydro-1-benzofuran-4-yl)-3-oxopropyl]cyclopropane-1-carboxylic acid
SMILESNC(=O)CC(c1c(Cl)cc(F)c2c1CCO2)C1(C(=O)O)CC1
InChIInChI=1S/C15H15ClFNO4/c16-9-6-10(17)13-7(1-4-22-13)12(9)8(5-11(18)19)15(2-3-15)14(20)21/h6,8H,1-5H2,(H2,18,19)(H,20,21)
InChIKeyKYODDAADMKGYSG-UHFFFAOYSA-N
MW327.74 g/mol
LogP2.24
Rot. Bonds5

About 1-[3-amino-1-(5-chloro-7-fluoro-2,3-dihydro-1-benzofuran-4-yl)-3-oxopropyl]cyclopropane-1-carboxylic acid

1-[3-amino-1-(5-chloro-7-fluoro-2,3-dihydro-1-benzofuran-4-yl)-3-oxopropyl]cyclopropane-1-carboxylic acid (PubChem CID 56984315) has the molecular formula C15H15ClFNO4 and a molecular weight of 327.74 g/mol. Its IUPAC name is 1-[3-amino-1-(5-chloro-7-fluoro-2,3-dihydro-1-benzofuran-4-yl)-3-oxopropyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[3-amino-1-(5-chloro-7-fluoro-2,3-dihydro-1-benzofuran-4-yl)-3-oxopropyl]cyclopropane-1-carboxylic acid
PubChem CID56984315
Molecular FormulaC15H15ClFNO4
Molecular Weight327.74 g/mol
Exact Mass327.07
IUPAC Name1-[3-amino-1-(5-chloro-7-fluoro-2,3-dihydro-1-benzofuran-4-yl)-3-oxopropyl]cyclopropane-1-carboxylic acid
SMILESNC(=O)CC(c1c(Cl)cc(F)c2c1CCO2)C1(C(=O)O)CC1
InChIInChI=1S/C15H15ClFNO4/c16-9-6-10(17)13-7(1-4-22-13)12(9)8(5-11(18)19)15(2-3-15)14(20)21/h6,8H,1-5H2,(H2,18,19)(H,20,21)
InChIKeyKYODDAADMKGYSG-UHFFFAOYSA-N
XLogP2.24
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.74
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[3-amino-1-(5-chloro-7-fluoro-2,3-dihydro-1-benzofuran-4-yl)-3-oxopropyl]cyclopropane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3-amino-1-(5-chloro-7-fluoro-2,3-dihydro-1-benzofuran-4-yl)-3-oxopropyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[3-amino-1-(5-chloro-7-fluoro-2,3-dihydro-1-benzofuran-4-yl)-3-oxopropyl]cyclopropane-1-carboxylic acid (CID 56984315) is 1-[3-amino-1-(5-chloro-7-fluoro-2,3-dihydro-1-benzofuran-4-yl)-3-oxopropyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[3-amino-1-(5-chloro-7-fluoro-2,3-dihydro-1-benzofuran-4-yl)-3-oxopropyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[3-amino-1-(5-chloro-7-fluoro-2,3-dihydro-1-benzofuran-4-yl)-3-oxopropyl]cyclopropane-1-carboxylic acid is NC(=O)CC(c1c(Cl)cc(F)c2c1CCO2)C1(C(=O)O)CC1.
What is the InChIKey of 1-[3-amino-1-(5-chloro-7-fluoro-2,3-dihydro-1-benzofuran-4-yl)-3-oxopropyl]cyclopropane-1-carboxylic acid?
The InChIKey is KYODDAADMKGYSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClFNO4/c16-9-6-10(17)13-7(1-4-22-13)12(9)8(5-11(18)19)15(2-3-15)14(20)21/h6,8H,1-5H2,(H2,18,19)(H,20,21).
What are the key properties of 1-[3-amino-1-(5-chloro-7-fluoro-2,3-dihydro-1-benzofuran-4-yl)-3-oxopropyl]cyclopropane-1-carboxylic acid?
1-[3-amino-1-(5-chloro-7-fluoro-2,3-dihydro-1-benzofuran-4-yl)-3-oxopropyl]cyclopropane-1-carboxylic acid has a molecular weight of 327.74 g/mol, XLogP of 2.24, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-amino-1-(5-chloro-7-fluoro-2,3-dihydro-1-benzofuran-4-yl)-3-oxopropyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 56984315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).