[(2R)-1-[[(1S,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate

C21H27NO5 — CID 7551433

About [(2R)-1-[[(1S,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate

[(2R)-1-[[(1S,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate (PubChem CID 7551433) has the molecular formula C21H27NO5 and a molecular weight of 373.45 g/mol. Its IUPAC name is [(2R)-1-[[(1S,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate.

Molecular Properties

• Compound Name: [(2R)-1-[[(1S,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
• PubChem CID: 7551433
• Molecular Formula: C21H27NO5
• Molecular Weight: 373.45 g/mol
• Exact Mass: 373.19
• IUPAC Name: [(2R)-1-[[(1S,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
• SMILES: COCc1c(C(=O)O[C@H](C)C(=O)N[C@H]2CCCC[C@H]2C)oc2ccccc12
• InChI: InChI=1S/C21H27NO5/c1-13-8-4-6-10-17(13)22-20(23)14(2)26-21(24)19-16(12-25-3)15-9-5-7-11-18(15)27-19/h5,7,9,11,13-14,17H,4,6,8,10,12H2,1-3H3,(H,22,23)/t13-,14-,17+/m1/s1
• InChIKey: RHTGQCPYYMBEPZ-CPUCHLNUSA-N
• XLogP: 3.82
• TPSA: 77.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	373.45
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[[(1S,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate?

The IUPAC name of [(2R)-1-[[(1S,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate (CID 7551433) is [(2R)-1-[[(1S,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate.

What is the SMILES notation for [(2R)-1-[[(1S,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate?

The canonical SMILES for [(2R)-1-[[(1S,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate is COCc1c(C(=O)O[C@H](C)C(=O)N[C@H]2CCCC[C@H]2C)oc2ccccc12.

What is the InChIKey of [(2R)-1-[[(1S,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate?

The InChIKey is RHTGQCPYYMBEPZ-CPUCHLNUSA-N. The full InChI is InChI=1S/C21H27NO5/c1-13-8-4-6-10-17(13)22-20(23)14(2)26-21(24)19-16(12-25-3)15-9-5-7-11-18(15)27-19/h5,7,9,11,13-14,17H,4,6,8,10,12H2,1-3H3,(H,22,23)/t13-,14-,17+/m1/s1.

What are the key properties of [(2R)-1-[[(1S,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate?

[(2R)-1-[[(1S,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate has a molecular weight of 373.45 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[[(1S,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate is sourced from PubChem (CID 7551433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).