(2S)-2-[(1S)-1-(dibenzylamino)-3-methylbutyl]oxolan-3-one

C23H29NO2 — CID 10473165

IUPAC(2S)-2-[(1S)-1-(dibenzylamino)-3-methylbutyl]oxolan-3-one
SMILESCC(C)C[C@@H]([C@@H]1OCCC1=O)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C23H29NO2/c1-18(2)15-21(23-22(25)13-14-26-23)24(16-19-9-5-3-6-10-19)17-20-11-7-4-8-12-20/h3-12,18,21,23H,13-17H2,1-2H3/t21-,23-/m0/s1
InChIKeyLSWFXWQODVIJOL-GMAHTHKFSA-N
MW351.49 g/mol
LogP4.46
Rot. Bonds8

About (2S)-2-[(1S)-1-(dibenzylamino)-3-methylbutyl]oxolan-3-one

(2S)-2-[(1S)-1-(dibenzylamino)-3-methylbutyl]oxolan-3-one (PubChem CID 10473165) has the molecular formula C23H29NO2 and a molecular weight of 351.49 g/mol. Its IUPAC name is (2S)-2-[(1S)-1-(dibenzylamino)-3-methylbutyl]oxolan-3-one.

Molecular Properties

Compound Name(2S)-2-[(1S)-1-(dibenzylamino)-3-methylbutyl]oxolan-3-one
PubChem CID10473165
Molecular FormulaC23H29NO2
Molecular Weight351.49 g/mol
Exact Mass351.22
IUPAC Name(2S)-2-[(1S)-1-(dibenzylamino)-3-methylbutyl]oxolan-3-one
SMILESCC(C)C[C@@H]([C@@H]1OCCC1=O)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C23H29NO2/c1-18(2)15-21(23-22(25)13-14-26-23)24(16-19-9-5-3-6-10-19)17-20-11-7-4-8-12-20/h3-12,18,21,23H,13-17H2,1-2H3/t21-,23-/m0/s1
InChIKeyLSWFXWQODVIJOL-GMAHTHKFSA-N
XLogP4.46
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.49
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1S)-1-(dibenzylamino)-3-methylbutyl]oxolan-3-one?
The IUPAC name of (2S)-2-[(1S)-1-(dibenzylamino)-3-methylbutyl]oxolan-3-one (CID 10473165) is (2S)-2-[(1S)-1-(dibenzylamino)-3-methylbutyl]oxolan-3-one.
What is the SMILES notation for (2S)-2-[(1S)-1-(dibenzylamino)-3-methylbutyl]oxolan-3-one?
The canonical SMILES for (2S)-2-[(1S)-1-(dibenzylamino)-3-methylbutyl]oxolan-3-one is CC(C)C[C@@H]([C@@H]1OCCC1=O)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of (2S)-2-[(1S)-1-(dibenzylamino)-3-methylbutyl]oxolan-3-one?
The InChIKey is LSWFXWQODVIJOL-GMAHTHKFSA-N. The full InChI is InChI=1S/C23H29NO2/c1-18(2)15-21(23-22(25)13-14-26-23)24(16-19-9-5-3-6-10-19)17-20-11-7-4-8-12-20/h3-12,18,21,23H,13-17H2,1-2H3/t21-,23-/m0/s1.
What are the key properties of (2S)-2-[(1S)-1-(dibenzylamino)-3-methylbutyl]oxolan-3-one?
(2S)-2-[(1S)-1-(dibenzylamino)-3-methylbutyl]oxolan-3-one has a molecular weight of 351.49 g/mol, XLogP of 4.46, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1S)-1-(dibenzylamino)-3-methylbutyl]oxolan-3-one is sourced from PubChem (CID 10473165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).