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

C34H42N2O3 — CID 135054445

IUPAC[(1R,2R,3S)-2-benzyl-3-(dibenzylamino)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]1Cc1ccccc1
InChIInChI=1S/C34H42N2O3/c1-33(2)25-38-34(3,4)36(33)32(37)39-31-21-20-30(29(31)22-26-14-8-5-9-15-26)35(23-27-16-10-6-11-17-27)24-28-18-12-7-13-19-28/h5-19,29-31H,20-25H2,1-4H3/t29-,30+,31-/m1/s1
InChIKeyYOCXPIGDEPCSSY-MJSOWUPRSA-N
MW526.72 g/mol
LogP7.06
Rot. Bonds8

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

[(1R,2R,3S)-2-benzyl-3-(dibenzylamino)cyclopentyl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 135054445) has the molecular formula C34H42N2O3 and a molecular weight of 526.72 g/mol. Its IUPAC name is [(1R,2R,3S)-2-benzyl-3-(dibenzylamino)cyclopentyl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Name[(1R,2R,3S)-2-benzyl-3-(dibenzylamino)cyclopentyl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate
PubChem CID135054445
Molecular FormulaC34H42N2O3
Molecular Weight526.72 g/mol
Exact Mass526.32
IUPAC Name[(1R,2R,3S)-2-benzyl-3-(dibenzylamino)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]1Cc1ccccc1
InChIInChI=1S/C34H42N2O3/c1-33(2)25-38-34(3,4)36(33)32(37)39-31-21-20-30(29(31)22-26-14-8-5-9-15-26)35(23-27-16-10-6-11-17-27)24-28-18-12-7-13-19-28/h5-19,29-31H,20-25H2,1-4H3/t29-,30+,31-/m1/s1
InChIKeyYOCXPIGDEPCSSY-MJSOWUPRSA-N
XLogP7.06
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.72
LogP ≤ 57.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3S)-2-benzyl-3-(dibenzylamino)cyclopentyl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of [(1R,2R,3S)-2-benzyl-3-(dibenzylamino)cyclopentyl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate (CID 135054445) is [(1R,2R,3S)-2-benzyl-3-(dibenzylamino)cyclopentyl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for [(1R,2R,3S)-2-benzyl-3-(dibenzylamino)cyclopentyl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for [(1R,2R,3S)-2-benzyl-3-(dibenzylamino)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]1Cc1ccccc1.
What is the InChIKey of [(1R,2R,3S)-2-benzyl-3-(dibenzylamino)cyclopentyl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is YOCXPIGDEPCSSY-MJSOWUPRSA-N. The full InChI is InChI=1S/C34H42N2O3/c1-33(2)25-38-34(3,4)36(33)32(37)39-31-21-20-30(29(31)22-26-14-8-5-9-15-26)35(23-27-16-10-6-11-17-27)24-28-18-12-7-13-19-28/h5-19,29-31H,20-25H2,1-4H3/t29-,30+,31-/m1/s1.
What are the key properties of [(1R,2R,3S)-2-benzyl-3-(dibenzylamino)cyclopentyl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate?
[(1R,2R,3S)-2-benzyl-3-(dibenzylamino)cyclopentyl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 526.72 g/mol, XLogP of 7.06, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3S)-2-benzyl-3-(dibenzylamino)cyclopentyl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 135054445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).