[(1R,2R,3S)-3-(dibenzylamino)-2-[(E)-3-phenylprop-1-enyl]cyclopentyl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate

C36H44N2O3 — CID 11006167

About [(1R,2R,3S)-3-(dibenzylamino)-2-[(E)-3-phenylprop-1-enyl]cyclopentyl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate

[(1R,2R,3S)-3-(dibenzylamino)-2-[(E)-3-phenylprop-1-enyl]cyclopentyl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 11006167) has the molecular formula C36H44N2O3 and a molecular weight of 552.76 g/mol. Its IUPAC name is [(1R,2R,3S)-3-(dibenzylamino)-2-[(E)-3-phenylprop-1-enyl]cyclopentyl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

• Compound Name: [(1R,2R,3S)-3-(dibenzylamino)-2-[(E)-3-phenylprop-1-enyl]cyclopentyl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate
• PubChem CID: 11006167
• Molecular Formula: C36H44N2O3
• Molecular Weight: 552.76 g/mol
• Exact Mass: 552.34
• IUPAC Name: [(1R,2R,3S)-3-(dibenzylamino)-2-[(E)-3-phenylprop-1-enyl]cyclopentyl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate
• SMILES: CC1(C)COC(C)(C)N1C(=O)O[C@@H]1CC[C@H](N(Cc2ccccc2)Cc2ccccc2)[C@H]1/C=C/Cc1ccccc1
• InChI: InChI=1S/C36H44N2O3/c1-35(2)27-40-36(3,4)38(35)34(39)41-33-24-23-32(31(33)22-14-21-28-15-8-5-9-16-28)37(25-29-17-10-6-11-18-29)26-30-19-12-7-13-20-30/h5-20,22,31-33H,21,23-27H2,1-4H3/b22-14+/t31-,32+,33-/m1/s1
• InChIKey: NQNQCHKMWPKSGF-MQEUCWLYSA-N
• XLogP: 7.62
• TPSA: 42.01 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.76
LogP ≤ 5	7.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3S)-3-(dibenzylamino)-2-[(E)-3-phenylprop-1-enyl]cyclopentyl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate?

The IUPAC name of [(1R,2R,3S)-3-(dibenzylamino)-2-[(E)-3-phenylprop-1-enyl]cyclopentyl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate (CID 11006167) is [(1R,2R,3S)-3-(dibenzylamino)-2-[(E)-3-phenylprop-1-enyl]cyclopentyl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate.

What is the SMILES notation for [(1R,2R,3S)-3-(dibenzylamino)-2-[(E)-3-phenylprop-1-enyl]cyclopentyl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate?

The canonical SMILES for [(1R,2R,3S)-3-(dibenzylamino)-2-[(E)-3-phenylprop-1-enyl]cyclopentyl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate is CC1(C)COC(C)(C)N1C(=O)O[C@@H]1CC[C@H](N(Cc2ccccc2)Cc2ccccc2)[C@H]1/C=C/Cc1ccccc1.

What is the InChIKey of [(1R,2R,3S)-3-(dibenzylamino)-2-[(E)-3-phenylprop-1-enyl]cyclopentyl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate?

The InChIKey is NQNQCHKMWPKSGF-MQEUCWLYSA-N. The full InChI is InChI=1S/C36H44N2O3/c1-35(2)27-40-36(3,4)38(35)34(39)41-33-24-23-32(31(33)22-14-21-28-15-8-5-9-16-28)37(25-29-17-10-6-11-18-29)26-30-19-12-7-13-20-30/h5-20,22,31-33H,21,23-27H2,1-4H3/b22-14+/t31-,32+,33-/m1/s1.

What are the key properties of [(1R,2R,3S)-3-(dibenzylamino)-2-[(E)-3-phenylprop-1-enyl]cyclopentyl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate?

[(1R,2R,3S)-3-(dibenzylamino)-2-[(E)-3-phenylprop-1-enyl]cyclopentyl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 552.76 g/mol, XLogP of 7.62, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2R,3S)-3-(dibenzylamino)-2-[(E)-3-phenylprop-1-enyl]cyclopentyl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 11006167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).