(2S)-2-azido-2-[(4S,5R)-2,2-dimethyl-5-(2-phenylethyl)-1,3-dioxolan-4-yl]ethanol

C15H21N3O3 — CID 91318607

IUPAC(2S)-2-azido-2-[(4S,5R)-2,2-dimethyl-5-(2-phenylethyl)-1,3-dioxolan-4-yl]ethanol
SMILESCC1(C)O[C@@H]([C@H](CO)N=[N+]=[N-])[C@@H](CCc2ccccc2)O1
InChIInChI=1S/C15H21N3O3/c1-15(2)20-13(9-8-11-6-4-3-5-7-11)14(21-15)12(10-19)17-18-16/h3-7,12-14,19H,8-10H2,1-2H3/t12-,13+,14-/m0/s1
InChIKeyFHICQHYCRTXYTA-MJBXVCDLSA-N
MW291.35 g/mol
LogP2.81
Rot. Bonds6

About (2S)-2-azido-2-[(4S,5R)-2,2-dimethyl-5-(2-phenylethyl)-1,3-dioxolan-4-yl]ethanol

(2S)-2-azido-2-[(4S,5R)-2,2-dimethyl-5-(2-phenylethyl)-1,3-dioxolan-4-yl]ethanol (PubChem CID 91318607) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is (2S)-2-azido-2-[(4S,5R)-2,2-dimethyl-5-(2-phenylethyl)-1,3-dioxolan-4-yl]ethanol.

Molecular Properties

Compound Name(2S)-2-azido-2-[(4S,5R)-2,2-dimethyl-5-(2-phenylethyl)-1,3-dioxolan-4-yl]ethanol
PubChem CID91318607
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC Name(2S)-2-azido-2-[(4S,5R)-2,2-dimethyl-5-(2-phenylethyl)-1,3-dioxolan-4-yl]ethanol
SMILESCC1(C)O[C@@H]([C@H](CO)N=[N+]=[N-])[C@@H](CCc2ccccc2)O1
InChIInChI=1S/C15H21N3O3/c1-15(2)20-13(9-8-11-6-4-3-5-7-11)14(21-15)12(10-19)17-18-16/h3-7,12-14,19H,8-10H2,1-2H3/t12-,13+,14-/m0/s1
InChIKeyFHICQHYCRTXYTA-MJBXVCDLSA-N
XLogP2.81
TPSA87.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

(4R,5R)-5-[(1S)-1-azido-2-phenylethyl]-4-[(1R)-1-azido-2-phenylethyl]-2,2-dimethyl-1,3-dioxolane
CID 10763096
(4S,5S)-2,2-dimethyl-4,5-bis(2-phenylethyl)-1,3-dioxolane
CID 15482722
2-[(2S)-2-azido-2-[(4S,5R)-2,2-dimethyl-5-pentyl-1,3-dioxolan-4-yl]ethoxy]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 91344789
(3aS,6R,6aS)-6-[(1R)-1-azido-2-hydroxyethyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
CID 10243483
(1R)-1-[(4R,5R)-2,2-dimethyl-5-(2-phenylmethoxyethyl)-1,3-dioxolan-4-yl]ethane-1,2-diol
CID 70675862
[(4S,5S)-5-benzyl-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
CID 118379229
(5-benzyl-2,2-dimethyl-1,3-dioxolan-4-yl)methanol
CID 123528686
(1R,2R)-2-(dibenzylamino)-1-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]propane-1,3-diol
CID 10525094
(3aR,5R,6R,6aR)-5-[(1R)-1-azido-2-hydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 15221396
(2S,3R,4S,5S,6R)-2-[(2S)-2-azido-2-[(4S,5R)-5-(dodecoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethoxy]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 25139986
(2S,3R,4S,5S,6R)-2-[(2S)-2-azido-2-[(4S,5R)-5-(2-butoxyethoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethoxy]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 25139854
(2R)-2-[(3aS,4S,6R,6aS)-4-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-azidoethanol
CID 15417930

Frequently Asked Questions

What is the IUPAC name of (2S)-2-azido-2-[(4S,5R)-2,2-dimethyl-5-(2-phenylethyl)-1,3-dioxolan-4-yl]ethanol?
The IUPAC name of (2S)-2-azido-2-[(4S,5R)-2,2-dimethyl-5-(2-phenylethyl)-1,3-dioxolan-4-yl]ethanol (CID 91318607) is (2S)-2-azido-2-[(4S,5R)-2,2-dimethyl-5-(2-phenylethyl)-1,3-dioxolan-4-yl]ethanol.
What is the SMILES notation for (2S)-2-azido-2-[(4S,5R)-2,2-dimethyl-5-(2-phenylethyl)-1,3-dioxolan-4-yl]ethanol?
The canonical SMILES for (2S)-2-azido-2-[(4S,5R)-2,2-dimethyl-5-(2-phenylethyl)-1,3-dioxolan-4-yl]ethanol is CC1(C)O[C@@H]([C@H](CO)N=[N+]=[N-])[C@@H](CCc2ccccc2)O1.
What is the InChIKey of (2S)-2-azido-2-[(4S,5R)-2,2-dimethyl-5-(2-phenylethyl)-1,3-dioxolan-4-yl]ethanol?
The InChIKey is FHICQHYCRTXYTA-MJBXVCDLSA-N. The full InChI is InChI=1S/C15H21N3O3/c1-15(2)20-13(9-8-11-6-4-3-5-7-11)14(21-15)12(10-19)17-18-16/h3-7,12-14,19H,8-10H2,1-2H3/t12-,13+,14-/m0/s1.
What are the key properties of (2S)-2-azido-2-[(4S,5R)-2,2-dimethyl-5-(2-phenylethyl)-1,3-dioxolan-4-yl]ethanol?
(2S)-2-azido-2-[(4S,5R)-2,2-dimethyl-5-(2-phenylethyl)-1,3-dioxolan-4-yl]ethanol has a molecular weight of 291.35 g/mol, XLogP of 2.81, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-azido-2-[(4S,5R)-2,2-dimethyl-5-(2-phenylethyl)-1,3-dioxolan-4-yl]ethanol is sourced from PubChem (CID 91318607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).