(4S,5R)-4-[(1S)-2-azido-1-phenylmethoxyethyl]-5-ethenyl-2,2-dimethyl-1,3-dioxolane

C16H21N3O3 — CID 25067943

IUPAC(4S,5R)-4-[(1S)-2-azido-1-phenylmethoxyethyl]-5-ethenyl-2,2-dimethyl-1,3-dioxolane
SMILESC=C[C@H]1OC(C)(C)O[C@@H]1[C@H](CN=[N+]=[N-])OCc1ccccc1
InChIInChI=1S/C16H21N3O3/c1-4-13-15(22-16(2,3)21-13)14(10-18-19-17)20-11-12-8-6-5-7-9-12/h4-9,13-15H,1,10-11H2,2-3H3/t13-,14+,15+/m1/s1
InChIKeyIPVIOHKADXFLFS-ILXRZTDVSA-N
MW303.36 g/mol
LogP3.59
Rot. Bonds7

About (4S,5R)-4-[(1S)-2-azido-1-phenylmethoxyethyl]-5-ethenyl-2,2-dimethyl-1,3-dioxolane

(4S,5R)-4-[(1S)-2-azido-1-phenylmethoxyethyl]-5-ethenyl-2,2-dimethyl-1,3-dioxolane (PubChem CID 25067943) has the molecular formula C16H21N3O3 and a molecular weight of 303.36 g/mol. Its IUPAC name is (4S,5R)-4-[(1S)-2-azido-1-phenylmethoxyethyl]-5-ethenyl-2,2-dimethyl-1,3-dioxolane.

Molecular Properties

Compound Name(4S,5R)-4-[(1S)-2-azido-1-phenylmethoxyethyl]-5-ethenyl-2,2-dimethyl-1,3-dioxolane
PubChem CID25067943
Molecular FormulaC16H21N3O3
Molecular Weight303.36 g/mol
Exact Mass303.16
IUPAC Name(4S,5R)-4-[(1S)-2-azido-1-phenylmethoxyethyl]-5-ethenyl-2,2-dimethyl-1,3-dioxolane
SMILESC=C[C@H]1OC(C)(C)O[C@@H]1[C@H](CN=[N+]=[N-])OCc1ccccc1
InChIInChI=1S/C16H21N3O3/c1-4-13-15(22-16(2,3)21-13)14(10-18-19-17)20-11-12-8-6-5-7-9-12/h4-9,13-15H,1,10-11H2,2-3H3/t13-,14+,15+/m1/s1
InChIKeyIPVIOHKADXFLFS-ILXRZTDVSA-N
XLogP3.59
TPSA76.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 53.59
H-Bond Donors ≤ 50
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze (4S,5R)-4-[(1S)-2-azido-1-phenylmethoxyethyl]-5-ethenyl-2,2-dimethyl-1,3-dioxolane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2S,3R,4R,5R)-5-[(1R)-2-azido-1-phenylmethoxyethyl]-2-methoxy-4-phenylmethoxyoxolan-3-yl]oxy-trimethylsilane
CID 71482339
(2R)-2-[(4S,5S)-2,2-dimethyl-5-[(Z)-3-phenylmethoxyprop-1-enyl]-1,3-dioxolan-4-yl]-2-phenylmethoxyethanol
CID 10763403
(4R,5R)-5-[(1S)-1-azido-2-phenylethyl]-4-[(1R)-1-azido-2-phenylethyl]-2,2-dimethyl-1,3-dioxolane
CID 10763096
N-benzyl-N-[(1S)-1-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]hydroxylamine
CID 101109090
(1S)-1-[(4R,5R)-5-[(1S)-1,2-dihydroxy-2-phenylmethoxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylmethoxyethane-1,2-diol
CID 54327458
[(E,4S)-4-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-4-phenylmethoxybut-2-enyl] 2,2,2-trichloroethanimidate
CID 10939282
3-azido-2-phenylmethoxypropanal
CID 130004617
(4S,5S)-2,2-dimethyl-4-(phenylmethoxymethyl)-5-[(1S)-1-prop-2-enoxybut-3-ynyl]-1,3-dioxolane
CID 101187020
(2R,3S,4R)-5-azido-2,3,4-tris(phenylmethoxy)pentanal
CID 18654073
(4S,5S)-2,2-dimethyl-4,5-bis[(1R)-2-[(S)-(4-methylphenyl)sulfinyl]-1-phenylmethoxyethyl]-1,3-dioxolane
CID 10794279
(4R,5R)-2,2-dimethyl-4,5-bis[(1S)-2-[(R)-(4-methylphenyl)sulfinyl]-1-phenylmethoxyethyl]-1,3-dioxolane
CID 10580061
benzyl N-[(1R)-1-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylmethoxyethyl]-N-prop-2-enylcarbamate
CID 102450773

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-4-[(1S)-2-azido-1-phenylmethoxyethyl]-5-ethenyl-2,2-dimethyl-1,3-dioxolane?
The IUPAC name of (4S,5R)-4-[(1S)-2-azido-1-phenylmethoxyethyl]-5-ethenyl-2,2-dimethyl-1,3-dioxolane (CID 25067943) is (4S,5R)-4-[(1S)-2-azido-1-phenylmethoxyethyl]-5-ethenyl-2,2-dimethyl-1,3-dioxolane.
What is the SMILES notation for (4S,5R)-4-[(1S)-2-azido-1-phenylmethoxyethyl]-5-ethenyl-2,2-dimethyl-1,3-dioxolane?
The canonical SMILES for (4S,5R)-4-[(1S)-2-azido-1-phenylmethoxyethyl]-5-ethenyl-2,2-dimethyl-1,3-dioxolane is C=C[C@H]1OC(C)(C)O[C@@H]1[C@H](CN=[N+]=[N-])OCc1ccccc1.
What is the InChIKey of (4S,5R)-4-[(1S)-2-azido-1-phenylmethoxyethyl]-5-ethenyl-2,2-dimethyl-1,3-dioxolane?
The InChIKey is IPVIOHKADXFLFS-ILXRZTDVSA-N. The full InChI is InChI=1S/C16H21N3O3/c1-4-13-15(22-16(2,3)21-13)14(10-18-19-17)20-11-12-8-6-5-7-9-12/h4-9,13-15H,1,10-11H2,2-3H3/t13-,14+,15+/m1/s1.
What are the key properties of (4S,5R)-4-[(1S)-2-azido-1-phenylmethoxyethyl]-5-ethenyl-2,2-dimethyl-1,3-dioxolane?
(4S,5R)-4-[(1S)-2-azido-1-phenylmethoxyethyl]-5-ethenyl-2,2-dimethyl-1,3-dioxolane has a molecular weight of 303.36 g/mol, XLogP of 3.59, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-4-[(1S)-2-azido-1-phenylmethoxyethyl]-5-ethenyl-2,2-dimethyl-1,3-dioxolane is sourced from PubChem (CID 25067943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).