[(3aS,5S,6R,6aS)-3a-(decoxymethyl)-2,2-dimethyl-5-(piperidin-1-ylmethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-(4-nitrophenyl)carbamate

C31H49N3O8 — CID 10031360

IUPAC[(3aS,5S,6R,6aS)-3a-(decoxymethyl)-2,2-dimethyl-5-(piperidin-1-ylmethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-(4-nitrophenyl)carbamate
SMILESCCCCCCCCCCOC[C@@]12O[C@@H](CN3CCCCC3)[C@@H](OC(=O)Nc3ccc([N+](=O)[O-])cc3)[C@@H]1OC(C)(C)O2
InChIInChI=1S/C31H49N3O8/c1-4-5-6-7-8-9-10-14-21-38-23-31-28(41-30(2,3)42-31)27(26(40-31)22-33-19-12-11-13-20-33)39-29(35)32-24-15-17-25(18-16-24)34(36)37/h15-18,26-28H,4-14,19-23H2,1-3H3,(H,32,35)/t26-,27+,28-,31-/m0/s1
InChIKeyZWTQLWJOVWAWEJ-NFAPWKBDSA-N
MW591.75 g/mol
LogP6.40
Rot. Bonds16

About [(3aS,5S,6R,6aS)-3a-(decoxymethyl)-2,2-dimethyl-5-(piperidin-1-ylmethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-(4-nitrophenyl)carbamate

[(3aS,5S,6R,6aS)-3a-(decoxymethyl)-2,2-dimethyl-5-(piperidin-1-ylmethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-(4-nitrophenyl)carbamate (PubChem CID 10031360) has the molecular formula C31H49N3O8 and a molecular weight of 591.75 g/mol. Its IUPAC name is [(3aS,5S,6R,6aS)-3a-(decoxymethyl)-2,2-dimethyl-5-(piperidin-1-ylmethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-(4-nitrophenyl)carbamate.

Molecular Properties

Compound Name[(3aS,5S,6R,6aS)-3a-(decoxymethyl)-2,2-dimethyl-5-(piperidin-1-ylmethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-(4-nitrophenyl)carbamate
PubChem CID10031360
Molecular FormulaC31H49N3O8
Molecular Weight591.75 g/mol
Exact Mass591.35
IUPAC Name[(3aS,5S,6R,6aS)-3a-(decoxymethyl)-2,2-dimethyl-5-(piperidin-1-ylmethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-(4-nitrophenyl)carbamate
SMILESCCCCCCCCCCOC[C@@]12O[C@@H](CN3CCCCC3)[C@@H](OC(=O)Nc3ccc([N+](=O)[O-])cc3)[C@@H]1OC(C)(C)O2
InChIInChI=1S/C31H49N3O8/c1-4-5-6-7-8-9-10-14-21-38-23-31-28(41-30(2,3)42-31)27(26(40-31)22-33-19-12-11-13-20-33)39-29(35)32-24-15-17-25(18-16-24)34(36)37/h15-18,26-28H,4-14,19-23H2,1-3H3,(H,32,35)/t26-,27+,28-,31-/m0/s1
InChIKeyZWTQLWJOVWAWEJ-NFAPWKBDSA-N
XLogP6.40
TPSA121.63 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.75
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(3aS,5S,6R,6aS)-3a-(decoxymethyl)-2,2-dimethyl-5-(piperidin-1-ylmethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-(4-nitrophenyl)carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aS,5S,6R,6aS)-3a-(decoxymethyl)-2,2-dimethyl-5-(piperidin-1-ylmethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-(4-nitrophenyl)carbamate?
The IUPAC name of [(3aS,5S,6R,6aS)-3a-(decoxymethyl)-2,2-dimethyl-5-(piperidin-1-ylmethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-(4-nitrophenyl)carbamate (CID 10031360) is [(3aS,5S,6R,6aS)-3a-(decoxymethyl)-2,2-dimethyl-5-(piperidin-1-ylmethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-(4-nitrophenyl)carbamate.
What is the SMILES notation for [(3aS,5S,6R,6aS)-3a-(decoxymethyl)-2,2-dimethyl-5-(piperidin-1-ylmethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-(4-nitrophenyl)carbamate?
The canonical SMILES for [(3aS,5S,6R,6aS)-3a-(decoxymethyl)-2,2-dimethyl-5-(piperidin-1-ylmethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-(4-nitrophenyl)carbamate is CCCCCCCCCCOC[C@@]12O[C@@H](CN3CCCCC3)[C@@H](OC(=O)Nc3ccc([N+](=O)[O-])cc3)[C@@H]1OC(C)(C)O2.
What is the InChIKey of [(3aS,5S,6R,6aS)-3a-(decoxymethyl)-2,2-dimethyl-5-(piperidin-1-ylmethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-(4-nitrophenyl)carbamate?
The InChIKey is ZWTQLWJOVWAWEJ-NFAPWKBDSA-N. The full InChI is InChI=1S/C31H49N3O8/c1-4-5-6-7-8-9-10-14-21-38-23-31-28(41-30(2,3)42-31)27(26(40-31)22-33-19-12-11-13-20-33)39-29(35)32-24-15-17-25(18-16-24)34(36)37/h15-18,26-28H,4-14,19-23H2,1-3H3,(H,32,35)/t26-,27+,28-,31-/m0/s1.
What are the key properties of [(3aS,5S,6R,6aS)-3a-(decoxymethyl)-2,2-dimethyl-5-(piperidin-1-ylmethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-(4-nitrophenyl)carbamate?
[(3aS,5S,6R,6aS)-3a-(decoxymethyl)-2,2-dimethyl-5-(piperidin-1-ylmethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-(4-nitrophenyl)carbamate has a molecular weight of 591.75 g/mol, XLogP of 6.40, 16 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,5S,6R,6aS)-3a-(decoxymethyl)-2,2-dimethyl-5-(piperidin-1-ylmethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-(4-nitrophenyl)carbamate is sourced from PubChem (CID 10031360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).