methyl (3aR,5S,6R,6aR)-6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carboxylate

C9H13N3O5 — CID 102394744

IUPACmethyl (3aR,5S,6R,6aR)-6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carboxylate
SMILESCOC(=O)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1N=[N+]=[N-]
InChIInChI=1S/C9H13N3O5/c1-9(2)16-6-4(11-12-10)5(7(13)14-3)15-8(6)17-9/h4-6,8H,1-3H3/t4-,5-,6+,8+/m0/s1
InChIKeyPJJDNSSWKNKOBA-LZCNBPATSA-N
MW243.22 g/mol
LogP0.71
Rot. Bonds2

About methyl (3aR,5S,6R,6aR)-6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carboxylate

methyl (3aR,5S,6R,6aR)-6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carboxylate (PubChem CID 102394744) has the molecular formula C9H13N3O5 and a molecular weight of 243.22 g/mol. Its IUPAC name is methyl (3aR,5S,6R,6aR)-6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carboxylate.

Molecular Properties

Compound Namemethyl (3aR,5S,6R,6aR)-6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carboxylate
PubChem CID102394744
Molecular FormulaC9H13N3O5
Molecular Weight243.22 g/mol
Exact Mass243.09
IUPAC Namemethyl (3aR,5S,6R,6aR)-6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carboxylate
SMILESCOC(=O)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1N=[N+]=[N-]
InChIInChI=1S/C9H13N3O5/c1-9(2)16-6-4(11-12-10)5(7(13)14-3)15-8(6)17-9/h4-6,8H,1-3H3/t4-,5-,6+,8+/m0/s1
InChIKeyPJJDNSSWKNKOBA-LZCNBPATSA-N
XLogP0.71
TPSA102.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.22
LogP ≤ 50.71
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 methyl (3aR,5S,6R,6aR)-6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carboxylate with MolForge

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Related Compounds

(5S,6S,6aR)-6-azido-N,2,2-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carboxamide
CID 91121771
methyl (3aR,6R,7S)-6-hydroxy-2,2,7-trimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-carboxylate
CID 58242475
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
methyl 2-[[(3aR,5R,6S,6aR)-6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methylamino]-3-phenylpropanoate
CID 10571560
(1R)-1-[(3aR,5S,6S,6aS)-6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol
CID 91321639
1-[(3aR,5S,6S,6aR)-6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol
CID 12775505
(1S)-1-[(3aR,5S,6R,6aR)-6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol
CID 11075704
(1R)-1-[(3aS,6aS)-6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol
CID 45050068
(2S,4R)-4-[(3aR,5S,6S,6aR)-6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-methyl-1,3-dioxolan-2-ol
CID 97302282
(3aS,5S,6S,6aR)-6-azido-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 51664764
(3aR,5S,6S)-6-azido-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 172641776
(3aS,5R,6R,7R,7aS)-6-azido-5-(azidomethyl)-2,2-dimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-7-ol
CID 92840367

Frequently Asked Questions

What is the IUPAC name of methyl (3aR,5S,6R,6aR)-6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carboxylate?
The IUPAC name of methyl (3aR,5S,6R,6aR)-6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carboxylate (CID 102394744) is methyl (3aR,5S,6R,6aR)-6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carboxylate.
What is the SMILES notation for methyl (3aR,5S,6R,6aR)-6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carboxylate?
The canonical SMILES for methyl (3aR,5S,6R,6aR)-6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carboxylate is COC(=O)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1N=[N+]=[N-].
What is the InChIKey of methyl (3aR,5S,6R,6aR)-6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carboxylate?
The InChIKey is PJJDNSSWKNKOBA-LZCNBPATSA-N. The full InChI is InChI=1S/C9H13N3O5/c1-9(2)16-6-4(11-12-10)5(7(13)14-3)15-8(6)17-9/h4-6,8H,1-3H3/t4-,5-,6+,8+/m0/s1.
What are the key properties of methyl (3aR,5S,6R,6aR)-6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carboxylate?
methyl (3aR,5S,6R,6aR)-6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carboxylate has a molecular weight of 243.22 g/mol, XLogP of 0.71, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aR,5S,6R,6aR)-6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carboxylate is sourced from PubChem (CID 102394744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).