N-[(1S,2R)-4-methyl-6-oxo-2-propan-2-yloxycyclohex-3-en-1-yl]acetamide

C12H19NO3 — CID 59076557

IUPACN-[(1S,2R)-4-methyl-6-oxo-2-propan-2-yloxycyclohex-3-en-1-yl]acetamide
SMILESCC(=O)N[C@@H]1C(=O)CC(C)=C[C@H]1OC(C)C
InChIInChI=1S/C12H19NO3/c1-7(2)16-11-6-8(3)5-10(15)12(11)13-9(4)14/h6-7,11-12H,5H2,1-4H3,(H,13,14)/t11-,12-/m1/s1
InChIKeyCQFRBVKPMIJYOC-VXGBXAGGSA-N
MW225.29 g/mol
LogP1.20
Rot. Bonds3

About N-[(1S,2R)-4-methyl-6-oxo-2-propan-2-yloxycyclohex-3-en-1-yl]acetamide

N-[(1S,2R)-4-methyl-6-oxo-2-propan-2-yloxycyclohex-3-en-1-yl]acetamide (PubChem CID 59076557) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is N-[(1S,2R)-4-methyl-6-oxo-2-propan-2-yloxycyclohex-3-en-1-yl]acetamide.

Molecular Properties

Compound NameN-[(1S,2R)-4-methyl-6-oxo-2-propan-2-yloxycyclohex-3-en-1-yl]acetamide
PubChem CID59076557
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC NameN-[(1S,2R)-4-methyl-6-oxo-2-propan-2-yloxycyclohex-3-en-1-yl]acetamide
SMILESCC(=O)N[C@@H]1C(=O)CC(C)=C[C@H]1OC(C)C
InChIInChI=1S/C12H19NO3/c1-7(2)16-11-6-8(3)5-10(15)12(11)13-9(4)14/h6-7,11-12H,5H2,1-4H3,(H,13,14)/t11-,12-/m1/s1
InChIKeyCQFRBVKPMIJYOC-VXGBXAGGSA-N
XLogP1.20
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(1R,2R,6R)-4,6-dimethyl-2-pentan-3-yloxycyclohex-3-en-1-yl]acetamide
CID 58150806
N-[(1R,2R,6S)-4-methyl-2-propan-2-yloxy-6-prop-2-enylcyclohex-3-en-1-yl]acetamide
CID 59076486
N-[(1R,2R,6S)-6-ethenyl-4-methyl-2-propan-2-yloxycyclohex-3-en-1-yl]acetamide
CID 59076498
N-[(1R,2R,6R)-6-ethenyl-4-methyl-2-propan-2-yloxycyclohex-3-en-1-yl]acetamide
CID 59076501
N-[(1R,2R,6R)-4-methyl-2-propan-2-yloxy-6-prop-2-enoxycyclohex-3-en-1-yl]acetamide
CID 59076544
N-[(1R,6S)-4-methyl-2-propan-2-yloxy-6-prop-2-enylcyclohex-3-en-1-yl]acetamide
CID 59076604
N-[(1R,2R,6S)-6-amino-4-methyl-2-pentan-3-yloxycyclohex-3-en-1-yl]acetamide
CID 59949989
N-[(1R,2R)-4-ethenyl-2-pentan-3-yloxycyclohex-3-en-1-yl]acetamide
CID 68344507
N-(6-amino-4-methyl-2-pentan-3-yloxycyclohex-3-en-1-yl)acetamide
CID 72604237
N-[(1R,2R,6S)-4,6-dimethyl-2-pentan-3-yloxycyclohex-3-en-1-yl]acetamide
CID 148780004
N-[(1R,2R)-4-methyl-2-(2-methylbutoxy)cyclohex-3-en-1-yl]acetamide
CID 101135112
N-[(1R,2S)-4-methyl-2-(2-methylbutoxy)cyclohex-3-en-1-yl]acetamide
CID 101135113

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R)-4-methyl-6-oxo-2-propan-2-yloxycyclohex-3-en-1-yl]acetamide?
The IUPAC name of N-[(1S,2R)-4-methyl-6-oxo-2-propan-2-yloxycyclohex-3-en-1-yl]acetamide (CID 59076557) is N-[(1S,2R)-4-methyl-6-oxo-2-propan-2-yloxycyclohex-3-en-1-yl]acetamide.
What is the SMILES notation for N-[(1S,2R)-4-methyl-6-oxo-2-propan-2-yloxycyclohex-3-en-1-yl]acetamide?
The canonical SMILES for N-[(1S,2R)-4-methyl-6-oxo-2-propan-2-yloxycyclohex-3-en-1-yl]acetamide is CC(=O)N[C@@H]1C(=O)CC(C)=C[C@H]1OC(C)C.
What is the InChIKey of N-[(1S,2R)-4-methyl-6-oxo-2-propan-2-yloxycyclohex-3-en-1-yl]acetamide?
The InChIKey is CQFRBVKPMIJYOC-VXGBXAGGSA-N. The full InChI is InChI=1S/C12H19NO3/c1-7(2)16-11-6-8(3)5-10(15)12(11)13-9(4)14/h6-7,11-12H,5H2,1-4H3,(H,13,14)/t11-,12-/m1/s1.
What are the key properties of N-[(1S,2R)-4-methyl-6-oxo-2-propan-2-yloxycyclohex-3-en-1-yl]acetamide?
N-[(1S,2R)-4-methyl-6-oxo-2-propan-2-yloxycyclohex-3-en-1-yl]acetamide has a molecular weight of 225.29 g/mol, XLogP of 1.20, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R)-4-methyl-6-oxo-2-propan-2-yloxycyclohex-3-en-1-yl]acetamide is sourced from PubChem (CID 59076557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).