2-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl-propan-2-ylamino]acetic acid

C14H18ClNO3 — CID 66362741

About 2-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl-propan-2-ylamino]acetic acid

2-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl-propan-2-ylamino]acetic acid (PubChem CID 66362741) has the molecular formula C14H18ClNO3 and a molecular weight of 283.75 g/mol. Its IUPAC name is 2-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl-propan-2-ylamino]acetic acid.

Molecular Properties

• Compound Name: 2-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl-propan-2-ylamino]acetic acid
• PubChem CID: 66362741
• Molecular Formula: C14H18ClNO3
• Molecular Weight: 283.75 g/mol
• Exact Mass: 283.10
• IUPAC Name: 2-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl-propan-2-ylamino]acetic acid
• SMILES: CC(C)N(CC(=O)O)CC1Cc2cc(Cl)ccc2O1
• InChI: InChI=1S/C14H18ClNO3/c1-9(2)16(8-14(17)18)7-12-6-10-5-11(15)3-4-13(10)19-12/h3-5,9,12H,6-8H2,1-2H3,(H,17,18)
• InChIKey: UJRUWDQURZHYTN-UHFFFAOYSA-N
• XLogP: 2.44
• TPSA: 49.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 19
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	283.75
LogP ≤ 5	2.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl-propan-2-ylamino]acetic acid?

The IUPAC name of 2-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl-propan-2-ylamino]acetic acid (CID 66362741) is 2-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl-propan-2-ylamino]acetic acid.

What is the SMILES notation for 2-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl-propan-2-ylamino]acetic acid?

The canonical SMILES for 2-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl-propan-2-ylamino]acetic acid is CC(C)N(CC(=O)O)CC1Cc2cc(Cl)ccc2O1.

What is the InChIKey of 2-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl-propan-2-ylamino]acetic acid?

The InChIKey is UJRUWDQURZHYTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO3/c1-9(2)16(8-14(17)18)7-12-6-10-5-11(15)3-4-13(10)19-12/h3-5,9,12H,6-8H2,1-2H3,(H,17,18).

What are the key properties of 2-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl-propan-2-ylamino]acetic acid?

2-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl-propan-2-ylamino]acetic acid has a molecular weight of 283.75 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl-propan-2-ylamino]acetic acid is sourced from PubChem (CID 66362741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).