tert-butyl (2R)-2-[cyclopropyl-[[3-(3-methoxypropoxy)-5,6,7,8-tetrahydronaphthalen-1-yl]methyl]carbamoyl]morpholine-4-carboxylate

C28H42N2O6 — CID 59494882

About tert-butyl (2R)-2-[cyclopropyl-[[3-(3-methoxypropoxy)-5,6,7,8-tetrahydronaphthalen-1-yl]methyl]carbamoyl]morpholine-4-carboxylate

tert-butyl (2R)-2-[cyclopropyl-[[3-(3-methoxypropoxy)-5,6,7,8-tetrahydronaphthalen-1-yl]methyl]carbamoyl]morpholine-4-carboxylate (PubChem CID 59494882) has the molecular formula C28H42N2O6 and a molecular weight of 502.65 g/mol. Its IUPAC name is tert-butyl (2R)-2-[cyclopropyl-[[3-(3-methoxypropoxy)-5,6,7,8-tetrahydronaphthalen-1-yl]methyl]carbamoyl]morpholine-4-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2R)-2-[cyclopropyl-[[3-(3-methoxypropoxy)-5,6,7,8-tetrahydronaphthalen-1-yl]methyl]carbamoyl]morpholine-4-carboxylate
• PubChem CID: 59494882
• Molecular Formula: C28H42N2O6
• Molecular Weight: 502.65 g/mol
• Exact Mass: 502.30
• IUPAC Name: tert-butyl (2R)-2-[cyclopropyl-[[3-(3-methoxypropoxy)-5,6,7,8-tetrahydronaphthalen-1-yl]methyl]carbamoyl]morpholine-4-carboxylate
• SMILES: COCCCOc1cc2c(c(CN(C(=O)[C@H]3CN(C(=O)OC(C)(C)C)CCO3)C3CC3)c1)CCCC2
• InChI: InChI=1S/C28H42N2O6/c1-28(2,3)36-27(32)29-12-15-35-25(19-29)26(31)30(22-10-11-22)18-21-17-23(34-14-7-13-33-4)16-20-8-5-6-9-24(20)21/h16-17,22,25H,5-15,18-19H2,1-4H3/t25-/m1/s1
• InChIKey: ZUONZIYBFRBLNU-RUZDIDTESA-N
• XLogP: 4.11
• TPSA: 77.54 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.65
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[cyclopropyl-[[3-(3-methoxypropoxy)-5,6,7,8-tetrahydronaphthalen-1-yl]methyl]carbamoyl]morpholine-4-carboxylate?

The IUPAC name of tert-butyl (2R)-2-[cyclopropyl-[[3-(3-methoxypropoxy)-5,6,7,8-tetrahydronaphthalen-1-yl]methyl]carbamoyl]morpholine-4-carboxylate (CID 59494882) is tert-butyl (2R)-2-[cyclopropyl-[[3-(3-methoxypropoxy)-5,6,7,8-tetrahydronaphthalen-1-yl]methyl]carbamoyl]morpholine-4-carboxylate.

What is the SMILES notation for tert-butyl (2R)-2-[cyclopropyl-[[3-(3-methoxypropoxy)-5,6,7,8-tetrahydronaphthalen-1-yl]methyl]carbamoyl]morpholine-4-carboxylate?

The canonical SMILES for tert-butyl (2R)-2-[cyclopropyl-[[3-(3-methoxypropoxy)-5,6,7,8-tetrahydronaphthalen-1-yl]methyl]carbamoyl]morpholine-4-carboxylate is COCCCOc1cc2c(c(CN(C(=O)[C@H]3CN(C(=O)OC(C)(C)C)CCO3)C3CC3)c1)CCCC2.

What is the InChIKey of tert-butyl (2R)-2-[cyclopropyl-[[3-(3-methoxypropoxy)-5,6,7,8-tetrahydronaphthalen-1-yl]methyl]carbamoyl]morpholine-4-carboxylate?

The InChIKey is ZUONZIYBFRBLNU-RUZDIDTESA-N. The full InChI is InChI=1S/C28H42N2O6/c1-28(2,3)36-27(32)29-12-15-35-25(19-29)26(31)30(22-10-11-22)18-21-17-23(34-14-7-13-33-4)16-20-8-5-6-9-24(20)21/h16-17,22,25H,5-15,18-19H2,1-4H3/t25-/m1/s1.

What are the key properties of tert-butyl (2R)-2-[cyclopropyl-[[3-(3-methoxypropoxy)-5,6,7,8-tetrahydronaphthalen-1-yl]methyl]carbamoyl]morpholine-4-carboxylate?

tert-butyl (2R)-2-[cyclopropyl-[[3-(3-methoxypropoxy)-5,6,7,8-tetrahydronaphthalen-1-yl]methyl]carbamoyl]morpholine-4-carboxylate has a molecular weight of 502.65 g/mol, XLogP of 4.11, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R)-2-[cyclopropyl-[[3-(3-methoxypropoxy)-5,6,7,8-tetrahydronaphthalen-1-yl]methyl]carbamoyl]morpholine-4-carboxylate is sourced from PubChem (CID 59494882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).