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

C28H40N2O3 — CID 23243584

IUPAC[(2R,3S)-3-(dibenzylamino)-4-methylpentan-2-yl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(C)[C@@H]([C@@H](C)OC(=O)N1C(C)(C)COC1(C)C)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C28H40N2O3/c1-21(2)25(22(3)33-26(31)30-27(4,5)20-32-28(30,6)7)29(18-23-14-10-8-11-15-23)19-24-16-12-9-13-17-24/h8-17,21-22,25H,18-20H2,1-7H3/t22-,25+/m1/s1
InChIKeyJGLQLANQIXUQOD-RDGATRHJSA-N
MW452.64 g/mol
LogP6.09
Rot. Bonds8

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

[(2R,3S)-3-(dibenzylamino)-4-methylpentan-2-yl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 23243584) has the molecular formula C28H40N2O3 and a molecular weight of 452.64 g/mol. Its IUPAC name is [(2R,3S)-3-(dibenzylamino)-4-methylpentan-2-yl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Name[(2R,3S)-3-(dibenzylamino)-4-methylpentan-2-yl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate
PubChem CID23243584
Molecular FormulaC28H40N2O3
Molecular Weight452.64 g/mol
Exact Mass452.30
IUPAC Name[(2R,3S)-3-(dibenzylamino)-4-methylpentan-2-yl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(C)[C@@H]([C@@H](C)OC(=O)N1C(C)(C)COC1(C)C)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C28H40N2O3/c1-21(2)25(22(3)33-26(31)30-27(4,5)20-32-28(30,6)7)29(18-23-14-10-8-11-15-23)19-24-16-12-9-13-17-24/h8-17,21-22,25H,18-20H2,1-7H3/t22-,25+/m1/s1
InChIKeyJGLQLANQIXUQOD-RDGATRHJSA-N
XLogP6.09
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.64
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-3-(dibenzylamino)-4-methylpentan-2-yl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of [(2R,3S)-3-(dibenzylamino)-4-methylpentan-2-yl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate (CID 23243584) is [(2R,3S)-3-(dibenzylamino)-4-methylpentan-2-yl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for [(2R,3S)-3-(dibenzylamino)-4-methylpentan-2-yl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for [(2R,3S)-3-(dibenzylamino)-4-methylpentan-2-yl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate is CC(C)[C@@H]([C@@H](C)OC(=O)N1C(C)(C)COC1(C)C)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of [(2R,3S)-3-(dibenzylamino)-4-methylpentan-2-yl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is JGLQLANQIXUQOD-RDGATRHJSA-N. The full InChI is InChI=1S/C28H40N2O3/c1-21(2)25(22(3)33-26(31)30-27(4,5)20-32-28(30,6)7)29(18-23-14-10-8-11-15-23)19-24-16-12-9-13-17-24/h8-17,21-22,25H,18-20H2,1-7H3/t22-,25+/m1/s1.
What are the key properties of [(2R,3S)-3-(dibenzylamino)-4-methylpentan-2-yl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate?
[(2R,3S)-3-(dibenzylamino)-4-methylpentan-2-yl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 452.64 g/mol, XLogP of 6.09, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-3-(dibenzylamino)-4-methylpentan-2-yl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 23243584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).