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

C19H27N3O5 — CID 11057919

IUPAC(4R,5S)-4-[(1R)-1-azido-2-phenylmethoxyethyl]-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane
SMILESCC1(C)O[C@H]([C@@H](COCc2ccccc2)N=[N+]=[N-])[C@@H]([C@H]2COC(C)(C)O2)O1
InChIInChI=1S/C19H27N3O5/c1-18(2)24-12-15(25-18)17-16(26-19(3,4)27-17)14(21-22-20)11-23-10-13-8-6-5-7-9-13/h5-9,14-17H,10-12H2,1-4H3/t14-,15-,16-,17-/m1/s1
InChIKeyCHYXBZPNCOOAAU-QBPKDAKJSA-N
MW377.44 g/mol
LogP3.55
Rot. Bonds7

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

(4R,5S)-4-[(1R)-1-azido-2-phenylmethoxyethyl]-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane (PubChem CID 11057919) has the molecular formula C19H27N3O5 and a molecular weight of 377.44 g/mol. Its IUPAC name is (4R,5S)-4-[(1R)-1-azido-2-phenylmethoxyethyl]-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane.

Molecular Properties

Compound Name(4R,5S)-4-[(1R)-1-azido-2-phenylmethoxyethyl]-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane
PubChem CID11057919
Molecular FormulaC19H27N3O5
Molecular Weight377.44 g/mol
Exact Mass377.20
IUPAC Name(4R,5S)-4-[(1R)-1-azido-2-phenylmethoxyethyl]-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane
SMILESCC1(C)O[C@H]([C@@H](COCc2ccccc2)N=[N+]=[N-])[C@@H]([C@H]2COC(C)(C)O2)O1
InChIInChI=1S/C19H27N3O5/c1-18(2)24-12-15(25-18)17-16(26-19(3,4)27-17)14(21-22-20)11-23-10-13-8-6-5-7-9-13/h5-9,14-17H,10-12H2,1-4H3/t14-,15-,16-,17-/m1/s1
InChIKeyCHYXBZPNCOOAAU-QBPKDAKJSA-N
XLogP3.55
TPSA94.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

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

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Related Compounds

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CID 21586038
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CID 21586139
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CID 21586140
(2R,4aS,6S,7R,8S,8aR)-7-azido-8-fluoro-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 134934195
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CID 134934464
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CID 135013668
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CID 135024293

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-4-[(1R)-1-azido-2-phenylmethoxyethyl]-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane?
The IUPAC name of (4R,5S)-4-[(1R)-1-azido-2-phenylmethoxyethyl]-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane (CID 11057919) is (4R,5S)-4-[(1R)-1-azido-2-phenylmethoxyethyl]-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane.
What is the SMILES notation for (4R,5S)-4-[(1R)-1-azido-2-phenylmethoxyethyl]-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane?
The canonical SMILES for (4R,5S)-4-[(1R)-1-azido-2-phenylmethoxyethyl]-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane is CC1(C)O[C@H]([C@@H](COCc2ccccc2)N=[N+]=[N-])[C@@H]([C@H]2COC(C)(C)O2)O1.
What is the InChIKey of (4R,5S)-4-[(1R)-1-azido-2-phenylmethoxyethyl]-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane?
The InChIKey is CHYXBZPNCOOAAU-QBPKDAKJSA-N. The full InChI is InChI=1S/C19H27N3O5/c1-18(2)24-12-15(25-18)17-16(26-19(3,4)27-17)14(21-22-20)11-23-10-13-8-6-5-7-9-13/h5-9,14-17H,10-12H2,1-4H3/t14-,15-,16-,17-/m1/s1.
What are the key properties of (4R,5S)-4-[(1R)-1-azido-2-phenylmethoxyethyl]-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane?
(4R,5S)-4-[(1R)-1-azido-2-phenylmethoxyethyl]-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane has a molecular weight of 377.44 g/mol, XLogP of 3.55, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-4-[(1R)-1-azido-2-phenylmethoxyethyl]-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane is sourced from PubChem (CID 11057919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).