methyl (E)-3-[(4S,6R,6aR)-6-(azidomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-aminoprop-2-enoate

C12H18N4O5 — CID 58996855

IUPACmethyl (E)-3-[(4S,6R,6aR)-6-(azidomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-aminoprop-2-enoate
SMILESCOC(=O)/C=C(/N)[C@@H]1O[C@H](CN=[N+]=[N-])[C@H]2OC(C)(C)OC12
InChIInChI=1S/C12H18N4O5/c1-12(2)20-10-7(5-15-16-14)19-9(11(10)21-12)6(13)4-8(17)18-3/h4,7,9-11H,5,13H2,1-3H3/b6-4+/t7-,9+,10-,11?/m1/s1
InChIKeyZEFFAMAQGYHKDH-OAPIGCMLSA-N
MW298.30 g/mol
LogP0.60
Rot. Bonds4

About methyl (E)-3-[(4S,6R,6aR)-6-(azidomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-aminoprop-2-enoate

methyl (E)-3-[(4S,6R,6aR)-6-(azidomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-aminoprop-2-enoate (PubChem CID 58996855) has the molecular formula C12H18N4O5 and a molecular weight of 298.30 g/mol. Its IUPAC name is methyl (E)-3-[(4S,6R,6aR)-6-(azidomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-aminoprop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[(4S,6R,6aR)-6-(azidomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-aminoprop-2-enoate
PubChem CID58996855
Molecular FormulaC12H18N4O5
Molecular Weight298.30 g/mol
Exact Mass298.13
IUPAC Namemethyl (E)-3-[(4S,6R,6aR)-6-(azidomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-aminoprop-2-enoate
SMILESCOC(=O)/C=C(/N)[C@@H]1O[C@H](CN=[N+]=[N-])[C@H]2OC(C)(C)OC12
InChIInChI=1S/C12H18N4O5/c1-12(2)20-10-7(5-15-16-14)19-9(11(10)21-12)6(13)4-8(17)18-3/h4,7,9-11H,5,13H2,1-3H3/b6-4+/t7-,9+,10-,11?/m1/s1
InChIKeyZEFFAMAQGYHKDH-OAPIGCMLSA-N
XLogP0.60
TPSA128.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 50.60
H-Bond Donors ≤ 51
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'}

Analyze methyl (E)-3-[(4S,6R,6aR)-6-(azidomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-aminoprop-2-enoate with MolForge

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Related Compounds

methyl (3aR,4S,6R,6aR)-6-(azidomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-4-carboxylate
CID 15459904
(5S)-5-[(4S)-5-(azidomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid
CID 169302336
2-[(3aR,4R,6R,6aS)-4-(azidomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetic acid
CID 162509934
(3aS,4R,6S,7R,7aR)-4-(azidomethyl)-6-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
CID 25267135
(1R,2S,6S,8R,9S)-8-(azidomethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 124768010
8-(azidomethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 2755079
propan-2-yl (4R,5R)-5-[(4R,5R)-5-[[[(4R,5R)-5-[(4R,5R)-5-[[[(4R,5R)-5-[(4R,5R)-5-[[[(4R,5R)-5-[(4R,5R)-5-(azidomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane-4-carbonyl]amino]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane-4-carbonyl]amino]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane-4-carbonyl]amino]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 102355211
propan-2-yl (4R,5S)-5-[(4S,5R)-5-[[[(4R,5S)-5-[(4S,5R)-5-[[[(4R,5S)-5-[(4S,5R)-5-[[[(4R,5S)-5-[(4S,5R)-5-(azidomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane-4-carbonyl]amino]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane-4-carbonyl]amino]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane-4-carbonyl]amino]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 101340259
8-(azidomethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane;(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl)methanol;(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl)methyl trifluoromethanesulfonate
CID 159002137
(1S,2R,6R,8R,9R)-9-(azidomethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane
CID 14541401
(3aR,5R,6S,6aR)-5-(azidomethyl)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 14954314
(2,3,4,5,6-pentafluorophenyl) (2S)-2-[[(4R,5S)-5-[(4S,5R)-5-(azidomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane-4-carbonyl]amino]-3-phenylpropanoate
CID 71480058

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[(4S,6R,6aR)-6-(azidomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-aminoprop-2-enoate?
The IUPAC name of methyl (E)-3-[(4S,6R,6aR)-6-(azidomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-aminoprop-2-enoate (CID 58996855) is methyl (E)-3-[(4S,6R,6aR)-6-(azidomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-aminoprop-2-enoate.
What is the SMILES notation for methyl (E)-3-[(4S,6R,6aR)-6-(azidomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-aminoprop-2-enoate?
The canonical SMILES for methyl (E)-3-[(4S,6R,6aR)-6-(azidomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-aminoprop-2-enoate is COC(=O)/C=C(/N)[C@@H]1O[C@H](CN=[N+]=[N-])[C@H]2OC(C)(C)OC12.
What is the InChIKey of methyl (E)-3-[(4S,6R,6aR)-6-(azidomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-aminoprop-2-enoate?
The InChIKey is ZEFFAMAQGYHKDH-OAPIGCMLSA-N. The full InChI is InChI=1S/C12H18N4O5/c1-12(2)20-10-7(5-15-16-14)19-9(11(10)21-12)6(13)4-8(17)18-3/h4,7,9-11H,5,13H2,1-3H3/b6-4+/t7-,9+,10-,11?/m1/s1.
What are the key properties of methyl (E)-3-[(4S,6R,6aR)-6-(azidomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-aminoprop-2-enoate?
methyl (E)-3-[(4S,6R,6aR)-6-(azidomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-aminoprop-2-enoate has a molecular weight of 298.30 g/mol, XLogP of 0.60, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[(4S,6R,6aR)-6-(azidomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-aminoprop-2-enoate is sourced from PubChem (CID 58996855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).