tert-butyl 3-[2-[3-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)ethyl]phenyl]ethoxy]propanoate;methyl N-(2-phenylphenyl)carbamate

C38H50N2O5 — CID 145294079

About tert-butyl 3-[2-[3-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)ethyl]phenyl]ethoxy]propanoate;methyl N-(2-phenylphenyl)carbamate

tert-butyl 3-[2-[3-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)ethyl]phenyl]ethoxy]propanoate;methyl N-(2-phenylphenyl)carbamate (PubChem CID 145294079) has the molecular formula C38H50N2O5 and a molecular weight of 614.83 g/mol. Its IUPAC name is tert-butyl 3-[2-[3-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)ethyl]phenyl]ethoxy]propanoate;methyl N-(2-phenylphenyl)carbamate.

Molecular Properties

• Compound Name: tert-butyl 3-[2-[3-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)ethyl]phenyl]ethoxy]propanoate;methyl N-(2-phenylphenyl)carbamate
• PubChem CID: 145294079
• Molecular Formula: C38H50N2O5
• Molecular Weight: 614.83 g/mol
• Exact Mass: 614.37
• IUPAC Name: tert-butyl 3-[2-[3-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)ethyl]phenyl]ethoxy]propanoate;methyl N-(2-phenylphenyl)carbamate
• SMILES: CC(C)(C)OC(=O)CCOCCc1cccc(CCN2CC3CCCC3C2)c1.COC(=O)Nc1ccccc1-c1ccccc1
• InChI: InChI=1S/C24H37NO3.C14H13NO2/c1-24(2,3)28-23(26)12-15-27-14-11-20-7-4-6-19(16-20)10-13-25-17-21-8-5-9-22(21)18-25;1-17-14(16)15-13-10-6-5-9-12(13)11-7-3-2-4-8-11/h4,6-7,16,21-22H,5,8-15,17-18H2,1-3H3;2-10H,1H3,(H,15,16)
• InChIKey: KTZMYUAAXHNODO-UHFFFAOYSA-N
• XLogP: 7.78
• TPSA: 77.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.83
LogP ≤ 5	7.78
H-Bond Donors ≤ 5	1
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 3-[2-[3-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)ethyl]phenyl]ethoxy]propanoate;methyl N-(2-phenylphenyl)carbamate?

The IUPAC name of tert-butyl 3-[2-[3-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)ethyl]phenyl]ethoxy]propanoate;methyl N-(2-phenylphenyl)carbamate (CID 145294079) is tert-butyl 3-[2-[3-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)ethyl]phenyl]ethoxy]propanoate;methyl N-(2-phenylphenyl)carbamate.

What is the SMILES notation for tert-butyl 3-[2-[3-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)ethyl]phenyl]ethoxy]propanoate;methyl N-(2-phenylphenyl)carbamate?

The canonical SMILES for tert-butyl 3-[2-[3-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)ethyl]phenyl]ethoxy]propanoate;methyl N-(2-phenylphenyl)carbamate is CC(C)(C)OC(=O)CCOCCc1cccc(CCN2CC3CCCC3C2)c1.COC(=O)Nc1ccccc1-c1ccccc1.

What is the InChIKey of tert-butyl 3-[2-[3-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)ethyl]phenyl]ethoxy]propanoate;methyl N-(2-phenylphenyl)carbamate?

The InChIKey is KTZMYUAAXHNODO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37NO3.C14H13NO2/c1-24(2,3)28-23(26)12-15-27-14-11-20-7-4-6-19(16-20)10-13-25-17-21-8-5-9-22(21)18-25;1-17-14(16)15-13-10-6-5-9-12(13)11-7-3-2-4-8-11/h4,6-7,16,21-22H,5,8-15,17-18H2,1-3H3;2-10H,1H3,(H,15,16).

What are the key properties of tert-butyl 3-[2-[3-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)ethyl]phenyl]ethoxy]propanoate;methyl N-(2-phenylphenyl)carbamate?

tert-butyl 3-[2-[3-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)ethyl]phenyl]ethoxy]propanoate;methyl N-(2-phenylphenyl)carbamate has a molecular weight of 614.83 g/mol, XLogP of 7.78, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[2-[3-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)ethyl]phenyl]ethoxy]propanoate;methyl N-(2-phenylphenyl)carbamate is sourced from PubChem (CID 145294079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).