2-[[5-[2-[1-(2-isocyanoacetyl)oxypropan-2-yloxy]-2-oxoethyl]-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]propyl 2-cyanoacetate

C25H37N3O8 — CID 159456555

IUPAC2-[[5-[2-[1-(2-isocyanoacetyl)oxypropan-2-yloxy]-2-oxoethyl]-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]propyl 2-cyanoacetate
SMILES[C-]#[N+]CC(=O)OCC(C)OC(=O)CC1CC(C)(C)CC(C)(CNC(=O)OC(C)COC(=O)CC#N)C1
InChIInChI=1S/C25H37N3O8/c1-17(13-34-22(31)12-27-6)35-21(30)9-19-10-24(3,4)15-25(5,11-19)16-28-23(32)36-18(2)14-33-20(29)7-8-26/h17-19H,7,9-16H2,1-5H3,(H,28,32)
InChIKeyQUCNLTFGOUKTTB-UHFFFAOYSA-N
MW507.58 g/mol
LogP3.17
Rot. Bonds12

About 2-[[5-[2-[1-(2-isocyanoacetyl)oxypropan-2-yloxy]-2-oxoethyl]-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]propyl 2-cyanoacetate

2-[[5-[2-[1-(2-isocyanoacetyl)oxypropan-2-yloxy]-2-oxoethyl]-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]propyl 2-cyanoacetate (PubChem CID 159456555) has the molecular formula C25H37N3O8 and a molecular weight of 507.58 g/mol. Its IUPAC name is 2-[[5-[2-[1-(2-isocyanoacetyl)oxypropan-2-yloxy]-2-oxoethyl]-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]propyl 2-cyanoacetate.

Molecular Properties

Compound Name2-[[5-[2-[1-(2-isocyanoacetyl)oxypropan-2-yloxy]-2-oxoethyl]-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]propyl 2-cyanoacetate
PubChem CID159456555
Molecular FormulaC25H37N3O8
Molecular Weight507.58 g/mol
Exact Mass507.26
IUPAC Name2-[[5-[2-[1-(2-isocyanoacetyl)oxypropan-2-yloxy]-2-oxoethyl]-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]propyl 2-cyanoacetate
SMILES[C-]#[N+]CC(=O)OCC(C)OC(=O)CC1CC(C)(C)CC(C)(CNC(=O)OC(C)COC(=O)CC#N)C1
InChIInChI=1S/C25H37N3O8/c1-17(13-34-22(31)12-27-6)35-21(30)9-19-10-24(3,4)15-25(5,11-19)16-28-23(32)36-18(2)14-33-20(29)7-8-26/h17-19H,7,9-16H2,1-5H3,(H,28,32)
InChIKeyQUCNLTFGOUKTTB-UHFFFAOYSA-N
XLogP3.17
TPSA145.38 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.58
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[2-[1-(2-isocyanoacetyl)oxypropan-2-yloxy]-2-oxoethyl]-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]propyl 2-cyanoacetate?
The IUPAC name of 2-[[5-[2-[1-(2-isocyanoacetyl)oxypropan-2-yloxy]-2-oxoethyl]-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]propyl 2-cyanoacetate (CID 159456555) is 2-[[5-[2-[1-(2-isocyanoacetyl)oxypropan-2-yloxy]-2-oxoethyl]-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]propyl 2-cyanoacetate.
What is the SMILES notation for 2-[[5-[2-[1-(2-isocyanoacetyl)oxypropan-2-yloxy]-2-oxoethyl]-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]propyl 2-cyanoacetate?
The canonical SMILES for 2-[[5-[2-[1-(2-isocyanoacetyl)oxypropan-2-yloxy]-2-oxoethyl]-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]propyl 2-cyanoacetate is [C-]#[N+]CC(=O)OCC(C)OC(=O)CC1CC(C)(C)CC(C)(CNC(=O)OC(C)COC(=O)CC#N)C1.
What is the InChIKey of 2-[[5-[2-[1-(2-isocyanoacetyl)oxypropan-2-yloxy]-2-oxoethyl]-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]propyl 2-cyanoacetate?
The InChIKey is QUCNLTFGOUKTTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N3O8/c1-17(13-34-22(31)12-27-6)35-21(30)9-19-10-24(3,4)15-25(5,11-19)16-28-23(32)36-18(2)14-33-20(29)7-8-26/h17-19H,7,9-16H2,1-5H3,(H,28,32).
What are the key properties of 2-[[5-[2-[1-(2-isocyanoacetyl)oxypropan-2-yloxy]-2-oxoethyl]-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]propyl 2-cyanoacetate?
2-[[5-[2-[1-(2-isocyanoacetyl)oxypropan-2-yloxy]-2-oxoethyl]-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]propyl 2-cyanoacetate has a molecular weight of 507.58 g/mol, XLogP of 3.17, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[2-[1-(2-isocyanoacetyl)oxypropan-2-yloxy]-2-oxoethyl]-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]propyl 2-cyanoacetate is sourced from PubChem (CID 159456555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).