ethyl 4-[(4R,5R)-5-[(1R)-2-azido-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-methylidenebutanoate

C14H23N3O6 — CID 129164259

IUPACethyl 4-[(4R,5R)-5-[(1R)-2-azido-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-methylidenebutanoate
SMILESC=C(CC(O)[C@H]1OC(C)(C)O[C@@H]1[C@H](O)CN=[N+]=[N-])C(=O)OCC
InChIInChI=1S/C14H23N3O6/c1-5-21-13(20)8(2)6-9(18)11-12(10(19)7-16-17-15)23-14(3,4)22-11/h9-12,18-19H,2,5-7H2,1,3-4H3/t9?,10-,11-,12-/m1/s1
InChIKeyHTMBQOZOYXWKJC-OMQAKBTRSA-N
MW329.35 g/mol
LogP1.05
Rot. Bonds8

About ethyl 4-[(4R,5R)-5-[(1R)-2-azido-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-methylidenebutanoate

ethyl 4-[(4R,5R)-5-[(1R)-2-azido-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-methylidenebutanoate (PubChem CID 129164259) has the molecular formula C14H23N3O6 and a molecular weight of 329.35 g/mol. Its IUPAC name is ethyl 4-[(4R,5R)-5-[(1R)-2-azido-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-methylidenebutanoate.

Molecular Properties

Compound Nameethyl 4-[(4R,5R)-5-[(1R)-2-azido-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-methylidenebutanoate
PubChem CID129164259
Molecular FormulaC14H23N3O6
Molecular Weight329.35 g/mol
Exact Mass329.16
IUPAC Nameethyl 4-[(4R,5R)-5-[(1R)-2-azido-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-methylidenebutanoate
SMILESC=C(CC(O)[C@H]1OC(C)(C)O[C@@H]1[C@H](O)CN=[N+]=[N-])C(=O)OCC
InChIInChI=1S/C14H23N3O6/c1-5-21-13(20)8(2)6-9(18)11-12(10(19)7-16-17-15)23-14(3,4)22-11/h9-12,18-19H,2,5-7H2,1,3-4H3/t9?,10-,11-,12-/m1/s1
InChIKeyHTMBQOZOYXWKJC-OMQAKBTRSA-N
XLogP1.05
TPSA133.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.35
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

ethyl (4S)-4-[(4R)-5-[(1R)-2-azido-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-oxobutanoate
CID 129164140
(4S)-4-[(4R,5R)-5-[(1R)-2-azido-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxybutan-2-one
CID 160625319
(1R)-2-azido-1-[(4R,5R)-5-(dimethoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol
CID 10467822
ethyl (4S)-4-[(4R,5R)-2,2-dimethyl-5-[(1S,2R)-1,2,3-tris[[tert-butyl(dimethyl)silyl]oxy]propyl]-1,3-dioxolan-4-yl]-4-hydroxy-2-methylidenebutanoate
CID 11966837
ethyl 4-[5-[(1R)-2-amino-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-oxobutanoate
CID 145311581
(1R)-2-azido-1-[(4R,5R)-5-methanimidoyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol
CID 129164149
ethyl 4-azido-3-hydroxybutanoate
CID 14685344
ethyl (3S)-4-azido-3-hydroxybutanoate
CID 10888398
ethyl 3-azido-2-hydroxypropanoate
CID 10888191
(3aR,5R,6S,6aR)-5-[(1S)-2-azido-1-hydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 14135311
[5-(2-azido-1-hydroxyethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] methanesulfonate
CID 4531301
N-[(1R)-2-azido-1-[(4R,5R)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-4-methylbenzenesulfonamide
CID 11418157

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4R,5R)-5-[(1R)-2-azido-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-methylidenebutanoate?
The IUPAC name of ethyl 4-[(4R,5R)-5-[(1R)-2-azido-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-methylidenebutanoate (CID 129164259) is ethyl 4-[(4R,5R)-5-[(1R)-2-azido-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-methylidenebutanoate.
What is the SMILES notation for ethyl 4-[(4R,5R)-5-[(1R)-2-azido-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-methylidenebutanoate?
The canonical SMILES for ethyl 4-[(4R,5R)-5-[(1R)-2-azido-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-methylidenebutanoate is C=C(CC(O)[C@H]1OC(C)(C)O[C@@H]1[C@H](O)CN=[N+]=[N-])C(=O)OCC.
What is the InChIKey of ethyl 4-[(4R,5R)-5-[(1R)-2-azido-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-methylidenebutanoate?
The InChIKey is HTMBQOZOYXWKJC-OMQAKBTRSA-N. The full InChI is InChI=1S/C14H23N3O6/c1-5-21-13(20)8(2)6-9(18)11-12(10(19)7-16-17-15)23-14(3,4)22-11/h9-12,18-19H,2,5-7H2,1,3-4H3/t9?,10-,11-,12-/m1/s1.
What are the key properties of ethyl 4-[(4R,5R)-5-[(1R)-2-azido-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-methylidenebutanoate?
ethyl 4-[(4R,5R)-5-[(1R)-2-azido-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-methylidenebutanoate has a molecular weight of 329.35 g/mol, XLogP of 1.05, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4R,5R)-5-[(1R)-2-azido-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-methylidenebutanoate is sourced from PubChem (CID 129164259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).