(4R,5S)-5-[(1R)-1-azidoethyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde

C8H13N3O3 — CID 134951596

IUPAC(4R,5S)-5-[(1R)-1-azidoethyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
SMILESC[C@@H](N=[N+]=[N-])[C@@H]1OC(C)(C)O[C@H]1C=O
InChIInChI=1S/C8H13N3O3/c1-5(10-11-9)7-6(4-12)13-8(2,3)14-7/h4-7H,1-3H3/t5-,6+,7+/m1/s1
InChIKeyIHQOFRSKOJUSEL-VQVTYTSYSA-N
MW199.21 g/mol
LogP1.40
Rot. Bonds3

About (4R,5S)-5-[(1R)-1-azidoethyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde

(4R,5S)-5-[(1R)-1-azidoethyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde (PubChem CID 134951596) has the molecular formula C8H13N3O3 and a molecular weight of 199.21 g/mol. Its IUPAC name is (4R,5S)-5-[(1R)-1-azidoethyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde.

Molecular Properties

Compound Name(4R,5S)-5-[(1R)-1-azidoethyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
PubChem CID134951596
Molecular FormulaC8H13N3O3
Molecular Weight199.21 g/mol
Exact Mass199.10
IUPAC Name(4R,5S)-5-[(1R)-1-azidoethyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
SMILESC[C@@H](N=[N+]=[N-])[C@@H]1OC(C)(C)O[C@H]1C=O
InChIInChI=1S/C8H13N3O3/c1-5(10-11-9)7-6(4-12)13-8(2,3)14-7/h4-7H,1-3H3/t5-,6+,7+/m1/s1
InChIKeyIHQOFRSKOJUSEL-VQVTYTSYSA-N
XLogP1.40
TPSA84.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', '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-hydroxyethyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
CID 119087566
(3aS,4S,6R)-6-[(1R)-1-azidoethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-4-thiol
CID 129014645
(4R,5R)-5-[(1S)-1-azido-2-phenylethyl]-4-[(1R)-1-azido-2-phenylethyl]-2,2-dimethyl-1,3-dioxolane
CID 10763096
(4S,5S)-5-[(1S)-1,2-dihydroxyethyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
CID 54241710
5-[(1S)-1-hydroxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
CID 166449162
(4S,5S)-5-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
CID 11118793
(1R)-2-azido-1-[(4R,5R)-5-methanimidoyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol
CID 129164149
(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
(4S,5R)-2,2-dimethyl-5-pentyl-1,3-dioxolane-4-carbaldehyde
CID 14238905
(1R,2S,6S,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carbaldehyde
CID 11242348
4,4-dimethyl-1,3-dioxetane-2-carbaldehyde
CID 23218533
(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

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-5-[(1R)-1-azidoethyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde?
The IUPAC name of (4R,5S)-5-[(1R)-1-azidoethyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde (CID 134951596) is (4R,5S)-5-[(1R)-1-azidoethyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde.
What is the SMILES notation for (4R,5S)-5-[(1R)-1-azidoethyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde?
The canonical SMILES for (4R,5S)-5-[(1R)-1-azidoethyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde is C[C@@H](N=[N+]=[N-])[C@@H]1OC(C)(C)O[C@H]1C=O.
What is the InChIKey of (4R,5S)-5-[(1R)-1-azidoethyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde?
The InChIKey is IHQOFRSKOJUSEL-VQVTYTSYSA-N. The full InChI is InChI=1S/C8H13N3O3/c1-5(10-11-9)7-6(4-12)13-8(2,3)14-7/h4-7H,1-3H3/t5-,6+,7+/m1/s1.
What are the key properties of (4R,5S)-5-[(1R)-1-azidoethyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde?
(4R,5S)-5-[(1R)-1-azidoethyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde has a molecular weight of 199.21 g/mol, XLogP of 1.40, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-5-[(1R)-1-azidoethyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde is sourced from PubChem (CID 134951596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).