[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(2,3-dihydro-1H-inden-5-yloxy)acetate

C₂₁H₂₉NO₄ — CID 7578479

About [(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(2,3-dihydro-1H-inden-5-yloxy)acetate

[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(2,3-dihydro-1H-inden-5-yloxy)acetate (PubChem CID 7578479) has the molecular formula C₂₁H₂₉NO₄ and a molecular weight of 359.47 g/mol. Its IUPAC name is [(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(2,3-dihydro-1H-inden-5-yloxy)acetate.

Molecular Properties

• Compound Name: [(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(2,3-dihydro-1H-inden-5-yloxy)acetate
• PubChem CID: 7578479
• Molecular Formula: C₂₁H₂₉NO₄
• Molecular Weight: 359.47 g/mol
• Exact Mass: 359.21
• IUPAC Name: [(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(2,3-dihydro-1H-inden-5-yloxy)acetate
• SMILES: C[C@@H]1CCCC[C@H]1NC(=O)[C@@H](C)OC(=O)COc1ccc2c(c1)CCC2
• InChI: InChI=1S/C21H29NO4/c1-14-6-3-4-9-19(14)22-21(24)15(2)26-20(23)13-25-18-11-10-16-7-5-8-17(16)12-18/h10-12,14-15,19H,3-9,13H2,1-2H3,(H,22,24)/t14-,15-,19-/m1/s1
• InChIKey: IUQNHMIAKZVSBJ-SPYBWZPUSA-N
• XLogP: 3.18
• TPSA: 64.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	359.47
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(2,3-dihydro-1H-inden-5-yloxy)acetate?

The IUPAC name of [(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(2,3-dihydro-1H-inden-5-yloxy)acetate (CID 7578479) is [(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(2,3-dihydro-1H-inden-5-yloxy)acetate.

What is the SMILES notation for [(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(2,3-dihydro-1H-inden-5-yloxy)acetate?

The canonical SMILES for [(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(2,3-dihydro-1H-inden-5-yloxy)acetate is C[C@@H]1CCCC[C@H]1NC(=O)[C@@H](C)OC(=O)COc1ccc2c(c1)CCC2.

What is the InChIKey of [(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(2,3-dihydro-1H-inden-5-yloxy)acetate?

The InChIKey is IUQNHMIAKZVSBJ-SPYBWZPUSA-N. The full InChI is InChI=1S/C21H29NO4/c1-14-6-3-4-9-19(14)22-21(24)15(2)26-20(23)13-25-18-11-10-16-7-5-8-17(16)12-18/h10-12,14-15,19H,3-9,13H2,1-2H3,(H,22,24)/t14-,15-,19-/m1/s1.

What are the key properties of [(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(2,3-dihydro-1H-inden-5-yloxy)acetate?

[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(2,3-dihydro-1H-inden-5-yloxy)acetate has a molecular weight of 359.47 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(2,3-dihydro-1H-inden-5-yloxy)acetate is sourced from PubChem (CID 7578479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 7578479 — identifiers, structure, computed properties (public domain)

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