[(1R,4S)-4-acetamidocyclohex-2-en-1-yl] acetate

C10H15NO3 — CID 12651625

IUPAC[(1R,4S)-4-acetamidocyclohex-2-en-1-yl] acetate
SMILESCC(=O)N[C@@H]1C=C[C@H](OC(C)=O)CC1
InChIInChI=1S/C10H15NO3/c1-7(12)11-9-3-5-10(6-4-9)14-8(2)13/h3,5,9-10H,4,6H2,1-2H3,(H,11,12)/t9-,10+/m1/s1
InChIKeyCDVYWFMIMWCOII-ZJUUUORDSA-N
MW197.23 g/mol
LogP0.77
Rot. Bonds2

About [(1R,4S)-4-acetamidocyclohex-2-en-1-yl] acetate

[(1R,4S)-4-acetamidocyclohex-2-en-1-yl] acetate (PubChem CID 12651625) has the molecular formula C10H15NO3 and a molecular weight of 197.23 g/mol. Its IUPAC name is [(1R,4S)-4-acetamidocyclohex-2-en-1-yl] acetate.

Molecular Properties

Compound Name[(1R,4S)-4-acetamidocyclohex-2-en-1-yl] acetate
PubChem CID12651625
Molecular FormulaC10H15NO3
Molecular Weight197.23 g/mol
Exact Mass197.11
IUPAC Name[(1R,4S)-4-acetamidocyclohex-2-en-1-yl] acetate
SMILESCC(=O)N[C@@H]1C=C[C@H](OC(C)=O)CC1
InChIInChI=1S/C10H15NO3/c1-7(12)11-9-3-5-10(6-4-9)14-8(2)13/h3,5,9-10H,4,6H2,1-2H3,(H,11,12)/t9-,10+/m1/s1
InChIKeyCDVYWFMIMWCOII-ZJUUUORDSA-N
XLogP0.77
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.23
LogP ≤ 50.77
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 [(1R,4S)-4-acetamidocyclohex-2-en-1-yl] acetate?
The IUPAC name of [(1R,4S)-4-acetamidocyclohex-2-en-1-yl] acetate (CID 12651625) is [(1R,4S)-4-acetamidocyclohex-2-en-1-yl] acetate.
What is the SMILES notation for [(1R,4S)-4-acetamidocyclohex-2-en-1-yl] acetate?
The canonical SMILES for [(1R,4S)-4-acetamidocyclohex-2-en-1-yl] acetate is CC(=O)N[C@@H]1C=C[C@H](OC(C)=O)CC1.
What is the InChIKey of [(1R,4S)-4-acetamidocyclohex-2-en-1-yl] acetate?
The InChIKey is CDVYWFMIMWCOII-ZJUUUORDSA-N. The full InChI is InChI=1S/C10H15NO3/c1-7(12)11-9-3-5-10(6-4-9)14-8(2)13/h3,5,9-10H,4,6H2,1-2H3,(H,11,12)/t9-,10+/m1/s1.
What are the key properties of [(1R,4S)-4-acetamidocyclohex-2-en-1-yl] acetate?
[(1R,4S)-4-acetamidocyclohex-2-en-1-yl] acetate has a molecular weight of 197.23 g/mol, XLogP of 0.77, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4S)-4-acetamidocyclohex-2-en-1-yl] acetate is sourced from PubChem (CID 12651625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).