(4R)-4-[(1S)-1-(dibenzylamino)-3-methylbutyl]-4-hydroxy-3,3-dimethyloxolan-2-one

C25H33NO3 — CID 12021492

IUPAC(4R)-4-[(1S)-1-(dibenzylamino)-3-methylbutyl]-4-hydroxy-3,3-dimethyloxolan-2-one
SMILESCC(C)C[C@H](N(Cc1ccccc1)Cc1ccccc1)[C@@]1(O)COC(=O)C1(C)C
InChIInChI=1S/C25H33NO3/c1-19(2)15-22(25(28)18-29-23(27)24(25,3)4)26(16-20-11-7-5-8-12-20)17-21-13-9-6-10-14-21/h5-14,19,22,28H,15-18H2,1-4H3/t22-,25-/m0/s1
InChIKeyBNLKSNFHZSYJAJ-DHLKQENFSA-N
MW395.54 g/mol
LogP4.42
Rot. Bonds8

About (4R)-4-[(1S)-1-(dibenzylamino)-3-methylbutyl]-4-hydroxy-3,3-dimethyloxolan-2-one

(4R)-4-[(1S)-1-(dibenzylamino)-3-methylbutyl]-4-hydroxy-3,3-dimethyloxolan-2-one (PubChem CID 12021492) has the molecular formula C25H33NO3 and a molecular weight of 395.54 g/mol. Its IUPAC name is (4R)-4-[(1S)-1-(dibenzylamino)-3-methylbutyl]-4-hydroxy-3,3-dimethyloxolan-2-one.

Molecular Properties

Compound Name(4R)-4-[(1S)-1-(dibenzylamino)-3-methylbutyl]-4-hydroxy-3,3-dimethyloxolan-2-one
PubChem CID12021492
Molecular FormulaC25H33NO3
Molecular Weight395.54 g/mol
Exact Mass395.25
IUPAC Name(4R)-4-[(1S)-1-(dibenzylamino)-3-methylbutyl]-4-hydroxy-3,3-dimethyloxolan-2-one
SMILESCC(C)C[C@H](N(Cc1ccccc1)Cc1ccccc1)[C@@]1(O)COC(=O)C1(C)C
InChIInChI=1S/C25H33NO3/c1-19(2)15-22(25(28)18-29-23(27)24(25,3)4)26(16-20-11-7-5-8-12-20)17-21-13-9-6-10-14-21/h5-14,19,22,28H,15-18H2,1-4H3/t22-,25-/m0/s1
InChIKeyBNLKSNFHZSYJAJ-DHLKQENFSA-N
XLogP4.42
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.54
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-(dibenzylamino)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]pentan-1-one
CID 141419745
(3E)-3-[(2S)-2-(dibenzylamino)propylidene]oxolan-2-one
CID 10758128
(2S)-2-(dibenzylamino)-4-methylpentan-1-ol;hydrobromide
CID 70098322
[(2R,3S)-3-(dibenzylamino)-5-methylhexan-2-yl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate
CID 14945800
(2S,3S)-2-[(1S)-1-(dibenzylamino)ethyl]-5-oxaspiro[2.4]heptan-4-one
CID 100936907
(4R,5S)-5-[(1S)-1-(dibenzylamino)-3-methylbutyl]-4-[dimethyl(phenyl)silyl]-3,3-dimethyloxolan-2-one
CID 15928550
methyl (2S)-2-(dibenzylamino)-4-methylpentanoate
CID 54055592
(1R,2S)-2-[benzyl-[methyl(phosphanyl)phosphanyl]amino]-4-methyl-1-[(2R)-2-methyloxiran-2-yl]pentan-1-ol
CID 158348651
(2R)-2-(dibenzylamino)propanoic acid
CID 10754456
(1S)-N,N-dibenzyl-1-[(2R)-oxiran-2-yl]ethanamine
CID 11173187
3-(dibenzylamino)-4-methylhexane-2,5-dione
CID 135163861
N-benzyl-N-propan-2-ylacetamide
CID 23534449

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(1S)-1-(dibenzylamino)-3-methylbutyl]-4-hydroxy-3,3-dimethyloxolan-2-one?
The IUPAC name of (4R)-4-[(1S)-1-(dibenzylamino)-3-methylbutyl]-4-hydroxy-3,3-dimethyloxolan-2-one (CID 12021492) is (4R)-4-[(1S)-1-(dibenzylamino)-3-methylbutyl]-4-hydroxy-3,3-dimethyloxolan-2-one.
What is the SMILES notation for (4R)-4-[(1S)-1-(dibenzylamino)-3-methylbutyl]-4-hydroxy-3,3-dimethyloxolan-2-one?
The canonical SMILES for (4R)-4-[(1S)-1-(dibenzylamino)-3-methylbutyl]-4-hydroxy-3,3-dimethyloxolan-2-one is CC(C)C[C@H](N(Cc1ccccc1)Cc1ccccc1)[C@@]1(O)COC(=O)C1(C)C.
What is the InChIKey of (4R)-4-[(1S)-1-(dibenzylamino)-3-methylbutyl]-4-hydroxy-3,3-dimethyloxolan-2-one?
The InChIKey is BNLKSNFHZSYJAJ-DHLKQENFSA-N. The full InChI is InChI=1S/C25H33NO3/c1-19(2)15-22(25(28)18-29-23(27)24(25,3)4)26(16-20-11-7-5-8-12-20)17-21-13-9-6-10-14-21/h5-14,19,22,28H,15-18H2,1-4H3/t22-,25-/m0/s1.
What are the key properties of (4R)-4-[(1S)-1-(dibenzylamino)-3-methylbutyl]-4-hydroxy-3,3-dimethyloxolan-2-one?
(4R)-4-[(1S)-1-(dibenzylamino)-3-methylbutyl]-4-hydroxy-3,3-dimethyloxolan-2-one has a molecular weight of 395.54 g/mol, XLogP of 4.42, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(1S)-1-(dibenzylamino)-3-methylbutyl]-4-hydroxy-3,3-dimethyloxolan-2-one is sourced from PubChem (CID 12021492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).