methyl 2-[[(3aR,6aR)-6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl-phenylmethoxycarbonylamino]acetate

C19H24N4O7 — CID 6712508

IUPACmethyl 2-[[(3aR,6aR)-6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl-phenylmethoxycarbonylamino]acetate
SMILESCOC(=O)CN(CC1O[C@@H]2OC(C)(C)O[C@@H]2C1N=[N+]=[N-])C(=O)OCc1ccccc1
InChIInChI=1S/C19H24N4O7/c1-19(2)29-16-15(21-22-20)13(28-17(16)30-19)9-23(10-14(24)26-3)18(25)27-11-12-7-5-4-6-8-12/h4-8,13,15-17H,9-11H2,1-3H3/t13?,15?,16-,17-/m1/s1
InChIKeyDDVHEZOWOSXMFL-OKEQZYBDSA-N
MW420.42 g/mol
LogP2.35
Rot. Bonds7

About methyl 2-[[(3aR,6aR)-6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl-phenylmethoxycarbonylamino]acetate

methyl 2-[[(3aR,6aR)-6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl-phenylmethoxycarbonylamino]acetate (PubChem CID 6712508) has the molecular formula C19H24N4O7 and a molecular weight of 420.42 g/mol. Its IUPAC name is methyl 2-[[(3aR,6aR)-6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl-phenylmethoxycarbonylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[[(3aR,6aR)-6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl-phenylmethoxycarbonylamino]acetate
PubChem CID6712508
Molecular FormulaC19H24N4O7
Molecular Weight420.42 g/mol
Exact Mass420.16
IUPAC Namemethyl 2-[[(3aR,6aR)-6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl-phenylmethoxycarbonylamino]acetate
SMILESCOC(=O)CN(CC1O[C@@H]2OC(C)(C)O[C@@H]2C1N=[N+]=[N-])C(=O)OCc1ccccc1
InChIInChI=1S/C19H24N4O7/c1-19(2)29-16-15(21-22-20)13(28-17(16)30-19)9-23(10-14(24)26-3)18(25)27-11-12-7-5-4-6-8-12/h4-8,13,15-17H,9-11H2,1-3H3/t13?,15?,16-,17-/m1/s1
InChIKeyDDVHEZOWOSXMFL-OKEQZYBDSA-N
XLogP2.35
TPSA132.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.42
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 2-[[(3aR,6aR)-6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl-phenylmethoxycarbonylamino]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(3aR,6aR)-6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl-phenylmethoxycarbonylamino]acetate?
The IUPAC name of methyl 2-[[(3aR,6aR)-6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl-phenylmethoxycarbonylamino]acetate (CID 6712508) is methyl 2-[[(3aR,6aR)-6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl-phenylmethoxycarbonylamino]acetate.
What is the SMILES notation for methyl 2-[[(3aR,6aR)-6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl-phenylmethoxycarbonylamino]acetate?
The canonical SMILES for methyl 2-[[(3aR,6aR)-6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl-phenylmethoxycarbonylamino]acetate is COC(=O)CN(CC1O[C@@H]2OC(C)(C)O[C@@H]2C1N=[N+]=[N-])C(=O)OCc1ccccc1.
What is the InChIKey of methyl 2-[[(3aR,6aR)-6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl-phenylmethoxycarbonylamino]acetate?
The InChIKey is DDVHEZOWOSXMFL-OKEQZYBDSA-N. The full InChI is InChI=1S/C19H24N4O7/c1-19(2)29-16-15(21-22-20)13(28-17(16)30-19)9-23(10-14(24)26-3)18(25)27-11-12-7-5-4-6-8-12/h4-8,13,15-17H,9-11H2,1-3H3/t13?,15?,16-,17-/m1/s1.
What are the key properties of methyl 2-[[(3aR,6aR)-6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl-phenylmethoxycarbonylamino]acetate?
methyl 2-[[(3aR,6aR)-6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl-phenylmethoxycarbonylamino]acetate has a molecular weight of 420.42 g/mol, XLogP of 2.35, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(3aR,6aR)-6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl-phenylmethoxycarbonylamino]acetate is sourced from PubChem (CID 6712508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).