3-(dibenzylamino)oxy-3-[(E,3R)-3-hydroxybut-1-enyl]oxolan-2-one

C22H25NO4 — CID 102447204

IUPAC3-(dibenzylamino)oxy-3-[(E,3R)-3-hydroxybut-1-enyl]oxolan-2-one
SMILESC[C@@H](O)/C=C/C1(ON(Cc2ccccc2)Cc2ccccc2)CCOC1=O
InChIInChI=1S/C22H25NO4/c1-18(24)12-13-22(14-15-26-21(22)25)27-23(16-19-8-4-2-5-9-19)17-20-10-6-3-7-11-20/h2-13,18,24H,14-17H2,1H3/b13-12+/t18-,22?/m1/s1
InChIKeyDKCQVKZDNGWZHE-FAFWRTKASA-N
MW367.45 g/mol
LogP3.24
Rot. Bonds8

About 3-(dibenzylamino)oxy-3-[(E,3R)-3-hydroxybut-1-enyl]oxolan-2-one

3-(dibenzylamino)oxy-3-[(E,3R)-3-hydroxybut-1-enyl]oxolan-2-one (PubChem CID 102447204) has the molecular formula C22H25NO4 and a molecular weight of 367.45 g/mol. Its IUPAC name is 3-(dibenzylamino)oxy-3-[(E,3R)-3-hydroxybut-1-enyl]oxolan-2-one.

Molecular Properties

Compound Name3-(dibenzylamino)oxy-3-[(E,3R)-3-hydroxybut-1-enyl]oxolan-2-one
PubChem CID102447204
Molecular FormulaC22H25NO4
Molecular Weight367.45 g/mol
Exact Mass367.18
IUPAC Name3-(dibenzylamino)oxy-3-[(E,3R)-3-hydroxybut-1-enyl]oxolan-2-one
SMILESC[C@@H](O)/C=C/C1(ON(Cc2ccccc2)Cc2ccccc2)CCOC1=O
InChIInChI=1S/C22H25NO4/c1-18(24)12-13-22(14-15-26-21(22)25)27-23(16-19-8-4-2-5-9-19)17-20-10-6-3-7-11-20/h2-13,18,24H,14-17H2,1H3/b13-12+/t18-,22?/m1/s1
InChIKeyDKCQVKZDNGWZHE-FAFWRTKASA-N
XLogP3.24
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-benzyl-3-[(1S)-1-hydroxyethyl]oxolan-2-one
CID 101174342
(2S,3S)-2-[(1S)-1-(dibenzylamino)ethyl]-5-oxaspiro[2.4]heptan-4-one
CID 100936907
ethyl 2-oxo-3-(2-phenylethyl)oxolane-3-carboxylate
CID 22618821
(3R)-3-benzyl-3-methyloxolan-2-one
CID 10261923
benzyl N-[(3S)-3-acetyl-2-oxooxolan-3-yl]-N-(phenylmethoxycarbonylamino)carbamate
CID 102513618
(E,2S,3R)-2-amino-6-phenylhex-4-en-3-ol
CID 54753064
(3S)-3-methyl-3-(phenylmethoxymethyl)oxolan-2-one
CID 176589467
(3S)-3-[(1R)-1-hydroxyethyl]-3-[(E)-3-phenylprop-2-enyl]oxolan-2-one
CID 101174341
benzyl (2S)-2-(dibenzylamino)-3-methylbutanoate
CID 11280665
N-benzyl-N-propan-2-yl-1-(trifluoromethyl)cyclopropane-1-carboxamide
CID 167757145
benzyl 1-[1-hydroxyethyl(methyl)amino]cyclopropane-1-carboxylate
CID 123712987
(3E)-3-[(2S)-2-(dibenzylamino)propylidene]oxolan-2-one
CID 10758128

Frequently Asked Questions

What is the IUPAC name of 3-(dibenzylamino)oxy-3-[(E,3R)-3-hydroxybut-1-enyl]oxolan-2-one?
The IUPAC name of 3-(dibenzylamino)oxy-3-[(E,3R)-3-hydroxybut-1-enyl]oxolan-2-one (CID 102447204) is 3-(dibenzylamino)oxy-3-[(E,3R)-3-hydroxybut-1-enyl]oxolan-2-one.
What is the SMILES notation for 3-(dibenzylamino)oxy-3-[(E,3R)-3-hydroxybut-1-enyl]oxolan-2-one?
The canonical SMILES for 3-(dibenzylamino)oxy-3-[(E,3R)-3-hydroxybut-1-enyl]oxolan-2-one is C[C@@H](O)/C=C/C1(ON(Cc2ccccc2)Cc2ccccc2)CCOC1=O.
What is the InChIKey of 3-(dibenzylamino)oxy-3-[(E,3R)-3-hydroxybut-1-enyl]oxolan-2-one?
The InChIKey is DKCQVKZDNGWZHE-FAFWRTKASA-N. The full InChI is InChI=1S/C22H25NO4/c1-18(24)12-13-22(14-15-26-21(22)25)27-23(16-19-8-4-2-5-9-19)17-20-10-6-3-7-11-20/h2-13,18,24H,14-17H2,1H3/b13-12+/t18-,22?/m1/s1.
What are the key properties of 3-(dibenzylamino)oxy-3-[(E,3R)-3-hydroxybut-1-enyl]oxolan-2-one?
3-(dibenzylamino)oxy-3-[(E,3R)-3-hydroxybut-1-enyl]oxolan-2-one has a molecular weight of 367.45 g/mol, XLogP of 3.24, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dibenzylamino)oxy-3-[(E,3R)-3-hydroxybut-1-enyl]oxolan-2-one is sourced from PubChem (CID 102447204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).