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

C36H44N2O3 — CID 10962680

IUPAC[(1R,2R,3S)-3-(dibenzylamino)-2-[(E)-3-phenylprop-2-enyl]cyclopentyl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate
SMILESCC1(C)COC(C)(C)N1C(=O)O[C@@H]1CC[C@H](N(Cc2ccccc2)Cc2ccccc2)[C@H]1C/C=C/c1ccccc1
InChIInChI=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/h5-21,31-33H,22-27H2,1-4H3/b21-14+/t31-,32+,33-/m1/s1
InChIKeyQMVHAQICRYTHOL-IFHZMTQUSA-N
MW552.76 g/mol
LogP7.92
Rot. Bonds9

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

[(1R,2R,3S)-3-(dibenzylamino)-2-[(E)-3-phenylprop-2-enyl]cyclopentyl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 10962680) 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-2-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-2-enyl]cyclopentyl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate
PubChem CID10962680
Molecular FormulaC36H44N2O3
Molecular Weight552.76 g/mol
Exact Mass552.34
IUPAC Name[(1R,2R,3S)-3-(dibenzylamino)-2-[(E)-3-phenylprop-2-enyl]cyclopentyl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate
SMILESCC1(C)COC(C)(C)N1C(=O)O[C@@H]1CC[C@H](N(Cc2ccccc2)Cc2ccccc2)[C@H]1C/C=C/c1ccccc1
InChIInChI=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/h5-21,31-33H,22-27H2,1-4H3/b21-14+/t31-,32+,33-/m1/s1
InChIKeyQMVHAQICRYTHOL-IFHZMTQUSA-N
XLogP7.92
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.76
LogP ≤ 57.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3S)-3-(dibenzylamino)-2-[(E)-3-phenylprop-2-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-2-enyl]cyclopentyl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate (CID 10962680) is [(1R,2R,3S)-3-(dibenzylamino)-2-[(E)-3-phenylprop-2-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-2-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-2-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]1C/C=C/c1ccccc1.
What is the InChIKey of [(1R,2R,3S)-3-(dibenzylamino)-2-[(E)-3-phenylprop-2-enyl]cyclopentyl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is QMVHAQICRYTHOL-IFHZMTQUSA-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/h5-21,31-33H,22-27H2,1-4H3/b21-14+/t31-,32+,33-/m1/s1.
What are the key properties of [(1R,2R,3S)-3-(dibenzylamino)-2-[(E)-3-phenylprop-2-enyl]cyclopentyl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate?
[(1R,2R,3S)-3-(dibenzylamino)-2-[(E)-3-phenylprop-2-enyl]cyclopentyl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 552.76 g/mol, XLogP of 7.92, 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-2-enyl]cyclopentyl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 10962680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).