[(2S)-2-(dibenzylamino)-3-phenylpropyl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate

C31H38N2O3 — CID 15508140

IUPAC[(2S)-2-(dibenzylamino)-3-phenylpropyl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate
SMILESCC1(C)COC(C)(C)N1C(=O)OC[C@H](Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C31H38N2O3/c1-30(2)24-36-31(3,4)33(30)29(34)35-23-28(20-25-14-8-5-9-15-25)32(21-26-16-10-6-11-17-26)22-27-18-12-7-13-19-27/h5-19,28H,20-24H2,1-4H3/t28-/m0/s1
InChIKeyKTFBGFLNDOWDLK-NDEPHWFRSA-N
MW486.66 g/mol
LogP6.28
Rot. Bonds9

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

[(2S)-2-(dibenzylamino)-3-phenylpropyl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 15508140) has the molecular formula C31H38N2O3 and a molecular weight of 486.66 g/mol. Its IUPAC name is [(2S)-2-(dibenzylamino)-3-phenylpropyl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Name[(2S)-2-(dibenzylamino)-3-phenylpropyl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate
PubChem CID15508140
Molecular FormulaC31H38N2O3
Molecular Weight486.66 g/mol
Exact Mass486.29
IUPAC Name[(2S)-2-(dibenzylamino)-3-phenylpropyl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate
SMILESCC1(C)COC(C)(C)N1C(=O)OC[C@H](Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C31H38N2O3/c1-30(2)24-36-31(3,4)33(30)29(34)35-23-28(20-25-14-8-5-9-15-25)32(21-26-16-10-6-11-17-26)22-27-18-12-7-13-19-27/h5-19,28H,20-24H2,1-4H3/t28-/m0/s1
InChIKeyKTFBGFLNDOWDLK-NDEPHWFRSA-N
XLogP6.28
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.66
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(dibenzylamino)-3-phenylpropyl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of [(2S)-2-(dibenzylamino)-3-phenylpropyl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate (CID 15508140) is [(2S)-2-(dibenzylamino)-3-phenylpropyl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for [(2S)-2-(dibenzylamino)-3-phenylpropyl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for [(2S)-2-(dibenzylamino)-3-phenylpropyl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate is CC1(C)COC(C)(C)N1C(=O)OC[C@H](Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of [(2S)-2-(dibenzylamino)-3-phenylpropyl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is KTFBGFLNDOWDLK-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H38N2O3/c1-30(2)24-36-31(3,4)33(30)29(34)35-23-28(20-25-14-8-5-9-15-25)32(21-26-16-10-6-11-17-26)22-27-18-12-7-13-19-27/h5-19,28H,20-24H2,1-4H3/t28-/m0/s1.
What are the key properties of [(2S)-2-(dibenzylamino)-3-phenylpropyl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate?
[(2S)-2-(dibenzylamino)-3-phenylpropyl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 486.66 g/mol, XLogP of 6.28, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(dibenzylamino)-3-phenylpropyl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 15508140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).