tert-butyl N-[5-[[(3R,3aR,6S,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-2,4,4-trimethylpentan-2-yl]carbamate

C19H34N2O8 — CID 166838142

IUPACtert-butyl N-[5-[[(3R,3aR,6S,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-2,4,4-trimethylpentan-2-yl]carbamate
SMILESCC(C)(CO[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2O[N+](=O)[O-])CC(C)(C)NC(=O)OC(C)(C)C
InChIInChI=1S/C19H34N2O8/c1-17(2,3)28-16(22)20-19(6,7)10-18(4,5)11-27-12-8-25-15-13(29-21(23)24)9-26-14(12)15/h12-15H,8-11H2,1-7H3,(H,20,22)/t12-,13+,14-,15-/m1/s1
InChIKeyFQEDDWHYGVAJBM-LXTVHRRPSA-N
MW418.49 g/mol
LogP2.47
Rot. Bonds8

About tert-butyl N-[5-[[(3R,3aR,6S,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-2,4,4-trimethylpentan-2-yl]carbamate

tert-butyl N-[5-[[(3R,3aR,6S,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-2,4,4-trimethylpentan-2-yl]carbamate (PubChem CID 166838142) has the molecular formula C19H34N2O8 and a molecular weight of 418.49 g/mol. Its IUPAC name is tert-butyl N-[5-[[(3R,3aR,6S,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-2,4,4-trimethylpentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[[(3R,3aR,6S,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-2,4,4-trimethylpentan-2-yl]carbamate
PubChem CID166838142
Molecular FormulaC19H34N2O8
Molecular Weight418.49 g/mol
Exact Mass418.23
IUPAC Nametert-butyl N-[5-[[(3R,3aR,6S,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-2,4,4-trimethylpentan-2-yl]carbamate
SMILESCC(C)(CO[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2O[N+](=O)[O-])CC(C)(C)NC(=O)OC(C)(C)C
InChIInChI=1S/C19H34N2O8/c1-17(2,3)28-16(22)20-19(6,7)10-18(4,5)11-27-12-8-25-15-13(29-21(23)24)9-26-14(12)15/h12-15H,8-11H2,1-7H3,(H,20,22)/t12-,13+,14-,15-/m1/s1
InChIKeyFQEDDWHYGVAJBM-LXTVHRRPSA-N
XLogP2.47
TPSA118.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl N-[5-[[(3R,3aR,6S,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-2,4,4-trimethylpentan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[[(3R,3aR,6S,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-2,4,4-trimethylpentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[5-[[(3R,3aR,6S,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-2,4,4-trimethylpentan-2-yl]carbamate (CID 166838142) is tert-butyl N-[5-[[(3R,3aR,6S,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-2,4,4-trimethylpentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[[(3R,3aR,6S,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-2,4,4-trimethylpentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[5-[[(3R,3aR,6S,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-2,4,4-trimethylpentan-2-yl]carbamate is CC(C)(CO[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2O[N+](=O)[O-])CC(C)(C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[5-[[(3R,3aR,6S,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-2,4,4-trimethylpentan-2-yl]carbamate?
The InChIKey is FQEDDWHYGVAJBM-LXTVHRRPSA-N. The full InChI is InChI=1S/C19H34N2O8/c1-17(2,3)28-16(22)20-19(6,7)10-18(4,5)11-27-12-8-25-15-13(29-21(23)24)9-26-14(12)15/h12-15H,8-11H2,1-7H3,(H,20,22)/t12-,13+,14-,15-/m1/s1.
What are the key properties of tert-butyl N-[5-[[(3R,3aR,6S,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-2,4,4-trimethylpentan-2-yl]carbamate?
tert-butyl N-[5-[[(3R,3aR,6S,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-2,4,4-trimethylpentan-2-yl]carbamate has a molecular weight of 418.49 g/mol, XLogP of 2.47, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[[(3R,3aR,6S,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-2,4,4-trimethylpentan-2-yl]carbamate is sourced from PubChem (CID 166838142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).