N-[(1R)-1-cyclohexa-1,5-dien-1-ylethyl]-2-methoxyacetamide

C11H16NO2- — CID 134817736

IUPACN-[(1R)-1-cyclohexa-1,5-dien-1-ylethyl]-2-methoxyacetamide
SMILESCOCC(=O)N[C@H](C)C1=CC[CH-]C=C1
InChIInChI=1S/C11H16NO2/c1-9(12-11(13)8-14-2)10-6-4-3-5-7-10/h3-4,6-7,9H,5,8H2,1-2H3,(H,12,13)/q-1/t9-/m1/s1
InChIKeyMETSDQBFVSOEBT-SECBINFHSA-N
MW194.25 g/mol
LogP1.23
Rot. Bonds4

About N-[(1R)-1-cyclohexa-1,5-dien-1-ylethyl]-2-methoxyacetamide

N-[(1R)-1-cyclohexa-1,5-dien-1-ylethyl]-2-methoxyacetamide (PubChem CID 134817736) has the molecular formula C11H16NO2- and a molecular weight of 194.25 g/mol. Its IUPAC name is N-[(1R)-1-cyclohexa-1,5-dien-1-ylethyl]-2-methoxyacetamide.

Molecular Properties

Compound NameN-[(1R)-1-cyclohexa-1,5-dien-1-ylethyl]-2-methoxyacetamide
PubChem CID134817736
Molecular FormulaC11H16NO2-
Molecular Weight194.25 g/mol
Exact Mass194.12
IUPAC NameN-[(1R)-1-cyclohexa-1,5-dien-1-ylethyl]-2-methoxyacetamide
SMILESCOCC(=O)N[C@H](C)C1=CC[CH-]C=C1
InChIInChI=1S/C11H16NO2/c1-9(12-11(13)8-14-2)10-6-4-3-5-7-10/h3-4,6-7,9H,5,8H2,1-2H3,(H,12,13)/q-1/t9-/m1/s1
InChIKeyMETSDQBFVSOEBT-SECBINFHSA-N
XLogP1.23
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.25
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-cyclohexa-1,5-dien-1-ylethyl]-2-methoxyacetamide?
The IUPAC name of N-[(1R)-1-cyclohexa-1,5-dien-1-ylethyl]-2-methoxyacetamide (CID 134817736) is N-[(1R)-1-cyclohexa-1,5-dien-1-ylethyl]-2-methoxyacetamide.
What is the SMILES notation for N-[(1R)-1-cyclohexa-1,5-dien-1-ylethyl]-2-methoxyacetamide?
The canonical SMILES for N-[(1R)-1-cyclohexa-1,5-dien-1-ylethyl]-2-methoxyacetamide is COCC(=O)N[C@H](C)C1=CC[CH-]C=C1.
What is the InChIKey of N-[(1R)-1-cyclohexa-1,5-dien-1-ylethyl]-2-methoxyacetamide?
The InChIKey is METSDQBFVSOEBT-SECBINFHSA-N. The full InChI is InChI=1S/C11H16NO2/c1-9(12-11(13)8-14-2)10-6-4-3-5-7-10/h3-4,6-7,9H,5,8H2,1-2H3,(H,12,13)/q-1/t9-/m1/s1.
What are the key properties of N-[(1R)-1-cyclohexa-1,5-dien-1-ylethyl]-2-methoxyacetamide?
N-[(1R)-1-cyclohexa-1,5-dien-1-ylethyl]-2-methoxyacetamide has a molecular weight of 194.25 g/mol, XLogP of 1.23, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-cyclohexa-1,5-dien-1-ylethyl]-2-methoxyacetamide is sourced from PubChem (CID 134817736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).