4-(azidomethyl)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)-phenylmethoxymethyl]-2,2-dimethyl-1,3-dioxolane

C19H27N3O5 — CID 135012619

IUPAC4-(azidomethyl)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)-phenylmethoxymethyl]-2,2-dimethyl-1,3-dioxolane
SMILESCC1(C)OCC(C(OCc2ccccc2)C2OC(C)(C)OC2CN=[N+]=[N-])O1
InChIInChI=1S/C19H27N3O5/c1-18(2)24-12-15(26-18)16(23-11-13-8-6-5-7-9-13)17-14(10-21-22-20)25-19(3,4)27-17/h5-9,14-17H,10-12H2,1-4H3
InChIKeyLJJWQYRZKLJAQZ-UHFFFAOYSA-N
MW377.44 g/mol
LogP3.55
Rot. Bonds7

About 4-(azidomethyl)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)-phenylmethoxymethyl]-2,2-dimethyl-1,3-dioxolane

4-(azidomethyl)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)-phenylmethoxymethyl]-2,2-dimethyl-1,3-dioxolane (PubChem CID 135012619) has the molecular formula C19H27N3O5 and a molecular weight of 377.44 g/mol. Its IUPAC name is 4-(azidomethyl)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)-phenylmethoxymethyl]-2,2-dimethyl-1,3-dioxolane.

Molecular Properties

Compound Name4-(azidomethyl)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)-phenylmethoxymethyl]-2,2-dimethyl-1,3-dioxolane
PubChem CID135012619
Molecular FormulaC19H27N3O5
Molecular Weight377.44 g/mol
Exact Mass377.20
IUPAC Name4-(azidomethyl)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)-phenylmethoxymethyl]-2,2-dimethyl-1,3-dioxolane
SMILESCC1(C)OCC(C(OCc2ccccc2)C2OC(C)(C)OC2CN=[N+]=[N-])O1
InChIInChI=1S/C19H27N3O5/c1-18(2)24-12-15(26-18)16(23-11-13-8-6-5-7-9-13)17-14(10-21-22-20)25-19(3,4)27-17/h5-9,14-17H,10-12H2,1-4H3
InChIKeyLJJWQYRZKLJAQZ-UHFFFAOYSA-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'}

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Related Compounds

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CID 16217272
D-Glucopyranose, 2-azido-2-deoxy-3,4-bis-o-(phenylmethyl)-1,6-diacetate
CID 12775727
(2R,4aR,6S,7R,7aS)-7-azido-6-[(R)-fluoro(methoxy)methyl]-2-phenyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxine
CID 21586139
(2R,4aR,6S,7R,7aS)-7-azido-6-[(S)-fluoro(methoxy)methyl]-2-phenyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxine
CID 21586140
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CID 134934457
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CID 135013668
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CID 135024252
[(3R,6S)-6-acetyloxy-5-azido-4-fluoro-3-phenylmethoxyoxan-2-yl]methyl acetate
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CID 135024325
allyl 6-azido-3,4-di-O-benzyl-2,6-dideoxy-2,2-difluoro-beta-d-arabino-hexopyranoside
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Frequently Asked Questions

What is the IUPAC name of 4-(azidomethyl)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)-phenylmethoxymethyl]-2,2-dimethyl-1,3-dioxolane?
The IUPAC name of 4-(azidomethyl)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)-phenylmethoxymethyl]-2,2-dimethyl-1,3-dioxolane (CID 135012619) is 4-(azidomethyl)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)-phenylmethoxymethyl]-2,2-dimethyl-1,3-dioxolane.
What is the SMILES notation for 4-(azidomethyl)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)-phenylmethoxymethyl]-2,2-dimethyl-1,3-dioxolane?
The canonical SMILES for 4-(azidomethyl)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)-phenylmethoxymethyl]-2,2-dimethyl-1,3-dioxolane is CC1(C)OCC(C(OCc2ccccc2)C2OC(C)(C)OC2CN=[N+]=[N-])O1.
What is the InChIKey of 4-(azidomethyl)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)-phenylmethoxymethyl]-2,2-dimethyl-1,3-dioxolane?
The InChIKey is LJJWQYRZKLJAQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O5/c1-18(2)24-12-15(26-18)16(23-11-13-8-6-5-7-9-13)17-14(10-21-22-20)25-19(3,4)27-17/h5-9,14-17H,10-12H2,1-4H3.
What are the key properties of 4-(azidomethyl)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)-phenylmethoxymethyl]-2,2-dimethyl-1,3-dioxolane?
4-(azidomethyl)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)-phenylmethoxymethyl]-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 4-(azidomethyl)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)-phenylmethoxymethyl]-2,2-dimethyl-1,3-dioxolane is sourced from PubChem (CID 135012619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).