[(1S,2E,5R)-5-(2,2-dimethylpropanoyl)-5-methylcyclooct-2-en-1-yl] carbamate

C15H25NO3 — CID 118550653

IUPAC[(1S,2E,5R)-5-(2,2-dimethylpropanoyl)-5-methylcyclooct-2-en-1-yl] carbamate
SMILESCC(C)(C)C(=O)[C@@]1(C)C/C=C\[C@@H](OC(N)=O)CCC1
InChIInChI=1S/C15H25NO3/c1-14(2,3)12(17)15(4)9-5-7-11(8-6-10-15)19-13(16)18/h5,7,11H,6,8-10H2,1-4H3,(H2,16,18)/b7-5-/t11-,15+/m1/s1
InChIKeyNPJSYSUXKQEPPC-KJAYKDOCSA-N
MW267.37 g/mol
LogP3.20
Rot. Bonds2

About [(1S,2E,5R)-5-(2,2-dimethylpropanoyl)-5-methylcyclooct-2-en-1-yl] carbamate

[(1S,2E,5R)-5-(2,2-dimethylpropanoyl)-5-methylcyclooct-2-en-1-yl] carbamate (PubChem CID 118550653) has the molecular formula C15H25NO3 and a molecular weight of 267.37 g/mol. Its IUPAC name is [(1S,2E,5R)-5-(2,2-dimethylpropanoyl)-5-methylcyclooct-2-en-1-yl] carbamate.

Molecular Properties

Compound Name[(1S,2E,5R)-5-(2,2-dimethylpropanoyl)-5-methylcyclooct-2-en-1-yl] carbamate
PubChem CID118550653
Molecular FormulaC15H25NO3
Molecular Weight267.37 g/mol
Exact Mass267.18
IUPAC Name[(1S,2E,5R)-5-(2,2-dimethylpropanoyl)-5-methylcyclooct-2-en-1-yl] carbamate
SMILESCC(C)(C)C(=O)[C@@]1(C)C/C=C\[C@@H](OC(N)=O)CCC1
InChIInChI=1S/C15H25NO3/c1-14(2,3)12(17)15(4)9-5-7-11(8-6-10-15)19-13(16)18/h5,7,11H,6,8-10H2,1-4H3,(H2,16,18)/b7-5-/t11-,15+/m1/s1
InChIKeyNPJSYSUXKQEPPC-KJAYKDOCSA-N
XLogP3.20
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.37
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1S,2E,5R)-5-(2,2-dimethylpropanoyl)-5-methylcyclooct-2-en-1-yl] carbamate?
The IUPAC name of [(1S,2E,5R)-5-(2,2-dimethylpropanoyl)-5-methylcyclooct-2-en-1-yl] carbamate (CID 118550653) is [(1S,2E,5R)-5-(2,2-dimethylpropanoyl)-5-methylcyclooct-2-en-1-yl] carbamate.
What is the SMILES notation for [(1S,2E,5R)-5-(2,2-dimethylpropanoyl)-5-methylcyclooct-2-en-1-yl] carbamate?
The canonical SMILES for [(1S,2E,5R)-5-(2,2-dimethylpropanoyl)-5-methylcyclooct-2-en-1-yl] carbamate is CC(C)(C)C(=O)[C@@]1(C)C/C=C\[C@@H](OC(N)=O)CCC1.
What is the InChIKey of [(1S,2E,5R)-5-(2,2-dimethylpropanoyl)-5-methylcyclooct-2-en-1-yl] carbamate?
The InChIKey is NPJSYSUXKQEPPC-KJAYKDOCSA-N. The full InChI is InChI=1S/C15H25NO3/c1-14(2,3)12(17)15(4)9-5-7-11(8-6-10-15)19-13(16)18/h5,7,11H,6,8-10H2,1-4H3,(H2,16,18)/b7-5-/t11-,15+/m1/s1.
What are the key properties of [(1S,2E,5R)-5-(2,2-dimethylpropanoyl)-5-methylcyclooct-2-en-1-yl] carbamate?
[(1S,2E,5R)-5-(2,2-dimethylpropanoyl)-5-methylcyclooct-2-en-1-yl] carbamate has a molecular weight of 267.37 g/mol, XLogP of 3.20, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2E,5R)-5-(2,2-dimethylpropanoyl)-5-methylcyclooct-2-en-1-yl] carbamate is sourced from PubChem (CID 118550653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).