(2S,5R)-5-(aminomethyl)-N-[2-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)cyclopropyl]oxolane-2-carboxamide

C20H28N2O4 — CID 120792694

About (2S,5R)-5-(aminomethyl)-N-[2-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)cyclopropyl]oxolane-2-carboxamide

(2S,5R)-5-(aminomethyl)-N-[2-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)cyclopropyl]oxolane-2-carboxamide (PubChem CID 120792694) has the molecular formula C20H28N2O4 and a molecular weight of 360.45 g/mol. Its IUPAC name is (2S,5R)-5-(aminomethyl)-N-[2-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)cyclopropyl]oxolane-2-carboxamide.

Molecular Properties

• Compound Name: (2S,5R)-5-(aminomethyl)-N-[2-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)cyclopropyl]oxolane-2-carboxamide
• PubChem CID: 120792694
• Molecular Formula: C20H28N2O4
• Molecular Weight: 360.45 g/mol
• Exact Mass: 360.20
• IUPAC Name: (2S,5R)-5-(aminomethyl)-N-[2-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)cyclopropyl]oxolane-2-carboxamide
• SMILES: CCOc1cc2c(cc1C1CC1NC(=O)[C@@H]1CC[C@H](CN)O1)OC(C)C2
• InChI: InChI=1S/C20H28N2O4/c1-3-24-19-7-12-6-11(2)25-18(12)9-15(19)14-8-16(14)22-20(23)17-5-4-13(10-21)26-17/h7,9,11,13-14,16-17H,3-6,8,10,21H2,1-2H3,(H,22,23)/t11?,13-,14?,16?,17+/m1/s1
• InChIKey: JAGKIRLGXZGFLK-KTFWSWDDSA-N
• XLogP: 1.89
• TPSA: 82.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	360.45
LogP ≤ 5	1.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-(aminomethyl)-N-[2-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)cyclopropyl]oxolane-2-carboxamide?

The IUPAC name of (2S,5R)-5-(aminomethyl)-N-[2-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)cyclopropyl]oxolane-2-carboxamide (CID 120792694) is (2S,5R)-5-(aminomethyl)-N-[2-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)cyclopropyl]oxolane-2-carboxamide.

What is the SMILES notation for (2S,5R)-5-(aminomethyl)-N-[2-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)cyclopropyl]oxolane-2-carboxamide?

The canonical SMILES for (2S,5R)-5-(aminomethyl)-N-[2-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)cyclopropyl]oxolane-2-carboxamide is CCOc1cc2c(cc1C1CC1NC(=O)[C@@H]1CC[C@H](CN)O1)OC(C)C2.

What is the InChIKey of (2S,5R)-5-(aminomethyl)-N-[2-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)cyclopropyl]oxolane-2-carboxamide?

The InChIKey is JAGKIRLGXZGFLK-KTFWSWDDSA-N. The full InChI is InChI=1S/C20H28N2O4/c1-3-24-19-7-12-6-11(2)25-18(12)9-15(19)14-8-16(14)22-20(23)17-5-4-13(10-21)26-17/h7,9,11,13-14,16-17H,3-6,8,10,21H2,1-2H3,(H,22,23)/t11?,13-,14?,16?,17+/m1/s1.

What are the key properties of (2S,5R)-5-(aminomethyl)-N-[2-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)cyclopropyl]oxolane-2-carboxamide?

(2S,5R)-5-(aminomethyl)-N-[2-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)cyclopropyl]oxolane-2-carboxamide has a molecular weight of 360.45 g/mol, XLogP of 1.89, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5R)-5-(aminomethyl)-N-[2-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)cyclopropyl]oxolane-2-carboxamide is sourced from PubChem (CID 120792694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).