3-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methylcarbamoylamino]cyclobutane-1-carboxylic acid

C15H17ClN2O4 — CID 139022013

IUPAC3-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methylcarbamoylamino]cyclobutane-1-carboxylic acid
SMILESO=C(NCc1cc(Cl)cc2c1OCC2)NC1CC(C(=O)O)C1
InChIInChI=1S/C15H17ClN2O4/c16-11-3-8-1-2-22-13(8)10(4-11)7-17-15(21)18-12-5-9(6-12)14(19)20/h3-4,9,12H,1-2,5-7H2,(H,19,20)(H2,17,18,21)
InChIKeyGVWJLUJJUFSJSJ-UHFFFAOYSA-N
MW324.76 g/mol
LogP1.94
Rot. Bonds4

About 3-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methylcarbamoylamino]cyclobutane-1-carboxylic acid

3-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methylcarbamoylamino]cyclobutane-1-carboxylic acid (PubChem CID 139022013) has the molecular formula C15H17ClN2O4 and a molecular weight of 324.76 g/mol. Its IUPAC name is 3-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methylcarbamoylamino]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methylcarbamoylamino]cyclobutane-1-carboxylic acid
PubChem CID139022013
Molecular FormulaC15H17ClN2O4
Molecular Weight324.76 g/mol
Exact Mass324.09
IUPAC Name3-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methylcarbamoylamino]cyclobutane-1-carboxylic acid
SMILESO=C(NCc1cc(Cl)cc2c1OCC2)NC1CC(C(=O)O)C1
InChIInChI=1S/C15H17ClN2O4/c16-11-3-8-1-2-22-13(8)10(4-11)7-17-15(21)18-12-5-9(6-12)14(19)20/h3-4,9,12H,1-2,5-7H2,(H,19,20)(H2,17,18,21)
InChIKeyGVWJLUJJUFSJSJ-UHFFFAOYSA-N
XLogP1.94
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.76
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 3-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methylcarbamoylamino]cyclobutane-1-carboxylic acid with MolForge

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Related Compounds

1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-cyclohexylurea
CID 104702895
1-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-[(5-oxo-2-phenylpyrrolidin-2-yl)methyl]urea
CID 167896602
3-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methylcarbamoyl-methylamino]propanoic acid
CID 122009807
2-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methylamino]-2-(hydroxymethyl)propane-1,3-diol
CID 107852664
4-[[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methylamino]methyl]pyrrolidin-3-ol
CID 120962419
3-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methylamino]-3-methylbutan-1-ol
CID 113381738
2-[[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methylamino]methyl]-4-methylpentanoic acid
CID 122073245
N-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-(chloromethyl)cyclohexan-1-amine
CID 106365169
1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)but-3-en-2-one
CID 103453608
N-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carboxamide
CID 127842404
1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-N-[(1-methylcyclopropyl)methyl]methanamine
CID 113381750
1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-3-(ethylamino)propan-2-one
CID 116562535

Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methylcarbamoylamino]cyclobutane-1-carboxylic acid?
The IUPAC name of 3-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methylcarbamoylamino]cyclobutane-1-carboxylic acid (CID 139022013) is 3-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methylcarbamoylamino]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methylcarbamoylamino]cyclobutane-1-carboxylic acid?
The canonical SMILES for 3-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methylcarbamoylamino]cyclobutane-1-carboxylic acid is O=C(NCc1cc(Cl)cc2c1OCC2)NC1CC(C(=O)O)C1.
What is the InChIKey of 3-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methylcarbamoylamino]cyclobutane-1-carboxylic acid?
The InChIKey is GVWJLUJJUFSJSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2O4/c16-11-3-8-1-2-22-13(8)10(4-11)7-17-15(21)18-12-5-9(6-12)14(19)20/h3-4,9,12H,1-2,5-7H2,(H,19,20)(H2,17,18,21).
What are the key properties of 3-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methylcarbamoylamino]cyclobutane-1-carboxylic acid?
3-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methylcarbamoylamino]cyclobutane-1-carboxylic acid has a molecular weight of 324.76 g/mol, XLogP of 1.94, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methylcarbamoylamino]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 139022013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).