2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylmethyl N-aminocarbamate

C14H20N2O6 — CID 122578654

IUPAC2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylmethyl N-aminocarbamate
SMILESNNC(=O)OCc1ccc2c(c1)OCCOCCOCCO2
InChIInChI=1S/C14H20N2O6/c15-16-14(17)22-10-11-1-2-12-13(9-11)21-8-6-19-4-3-18-5-7-20-12/h1-2,9H,3-8,10,15H2,(H,16,17)
InChIKeyGPFQBNYBHQYTSX-UHFFFAOYSA-N
MW312.32 g/mol
LogP0.59
Rot. Bonds2

About 2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylmethyl N-aminocarbamate

2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylmethyl N-aminocarbamate (PubChem CID 122578654) has the molecular formula C14H20N2O6 and a molecular weight of 312.32 g/mol. Its IUPAC name is 2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylmethyl N-aminocarbamate.

Molecular Properties

Compound Name2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylmethyl N-aminocarbamate
PubChem CID122578654
Molecular FormulaC14H20N2O6
Molecular Weight312.32 g/mol
Exact Mass312.13
IUPAC Name2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylmethyl N-aminocarbamate
SMILESNNC(=O)OCc1ccc2c(c1)OCCOCCOCCO2
InChIInChI=1S/C14H20N2O6/c15-16-14(17)22-10-11-1-2-12-13(9-11)21-8-6-19-4-3-18-5-7-20-12/h1-2,9H,3-8,10,15H2,(H,16,17)
InChIKeyGPFQBNYBHQYTSX-UHFFFAOYSA-N
XLogP0.59
TPSA101.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.32
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

bis(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylmethyl) heptanedioate
CID 102126332
bis(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylmethyl) (E)-but-2-enedioate
CID 12501641
3-O-[[24-[(3-ethoxy-3-oxopropanoyl)oxymethyl]-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl]methyl] 1-O-ethyl propanedioate
CID 102302863
3-O-[[24-[[3-oxo-3-(pyridin-4-ylmethoxy)propanoyl]oxymethyl]-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl]methyl] 1-O-(pyridin-4-ylmethyl) propanedioate
CID 102302866
2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-ylmethyl 2-methylprop-2-enoate
CID 102497456
14-[[2-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-ylmethoxy)phenoxy]methyl]-2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaene
CID 11491620
11,24-diethyl-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaene
CID 3355803
[24-(naphthalen-2-ylmethoxymethyl)-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl]methyl 4-benzoylbenzoate
CID 101402005
triethyl 2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylmethyl silicate
CID 101395255
(3,4-dichlorophenyl)methyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 7841805
(4-methoxycarbonylphenyl)methyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2584345
2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaene-11,24-diol
CID 13273773

Frequently Asked Questions

What is the IUPAC name of 2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylmethyl N-aminocarbamate?
The IUPAC name of 2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylmethyl N-aminocarbamate (CID 122578654) is 2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylmethyl N-aminocarbamate.
What is the SMILES notation for 2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylmethyl N-aminocarbamate?
The canonical SMILES for 2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylmethyl N-aminocarbamate is NNC(=O)OCc1ccc2c(c1)OCCOCCOCCO2.
What is the InChIKey of 2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylmethyl N-aminocarbamate?
The InChIKey is GPFQBNYBHQYTSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O6/c15-16-14(17)22-10-11-1-2-12-13(9-11)21-8-6-19-4-3-18-5-7-20-12/h1-2,9H,3-8,10,15H2,(H,16,17).
What are the key properties of 2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylmethyl N-aminocarbamate?
2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylmethyl N-aminocarbamate has a molecular weight of 312.32 g/mol, XLogP of 0.59, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylmethyl N-aminocarbamate is sourced from PubChem (CID 122578654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).