3-amino-1-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]pyrrolidine-3-carboxylic acid

C14H17ClN2O3 — CID 107324560

About 3-amino-1-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]pyrrolidine-3-carboxylic acid

3-amino-1-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]pyrrolidine-3-carboxylic acid (PubChem CID 107324560) has the molecular formula C14H17ClN2O3 and a molecular weight of 296.75 g/mol. Its IUPAC name is 3-amino-1-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 3-amino-1-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]pyrrolidine-3-carboxylic acid
• PubChem CID: 107324560
• Molecular Formula: C14H17ClN2O3
• Molecular Weight: 296.75 g/mol
• Exact Mass: 296.09
• IUPAC Name: 3-amino-1-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]pyrrolidine-3-carboxylic acid
• SMILES: NC1(C(=O)O)CCN(CC2Cc3cc(Cl)ccc3O2)C1
• InChI: InChI=1S/C14H17ClN2O3/c15-10-1-2-12-9(5-10)6-11(20-12)7-17-4-3-14(16,8-17)13(18)19/h1-2,5,11H,3-4,6-8,16H2,(H,18,19)
• InChIKey: ICBCPOHTVLZXDS-UHFFFAOYSA-N
• XLogP: 1.13
• TPSA: 75.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	296.75
LogP ≤ 5	1.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]pyrrolidine-3-carboxylic acid?

The IUPAC name of 3-amino-1-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]pyrrolidine-3-carboxylic acid (CID 107324560) is 3-amino-1-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]pyrrolidine-3-carboxylic acid.

What is the SMILES notation for 3-amino-1-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]pyrrolidine-3-carboxylic acid?

The canonical SMILES for 3-amino-1-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]pyrrolidine-3-carboxylic acid is NC1(C(=O)O)CCN(CC2Cc3cc(Cl)ccc3O2)C1.

What is the InChIKey of 3-amino-1-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]pyrrolidine-3-carboxylic acid?

The InChIKey is ICBCPOHTVLZXDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O3/c15-10-1-2-12-9(5-10)6-11(20-12)7-17-4-3-14(16,8-17)13(18)19/h1-2,5,11H,3-4,6-8,16H2,(H,18,19).

What are the key properties of 3-amino-1-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]pyrrolidine-3-carboxylic acid?

3-amino-1-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 296.75 g/mol, XLogP of 1.13, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-1-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 107324560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).