N-[(1S,2S)-2-hydroxycyclohexyl]-3-methylbut-2-enamide

C11H19NO2 — CID 104956716

IUPACN-[(1S,2S)-2-hydroxycyclohexyl]-3-methylbut-2-enamide
SMILESCC(C)=CC(=O)N[C@H]1CCCC[C@@H]1O
InChIInChI=1S/C11H19NO2/c1-8(2)7-11(14)12-9-5-3-4-6-10(9)13/h7,9-10,13H,3-6H2,1-2H3,(H,12,14)/t9-,10-/m0/s1
InChIKeyBFCSVYAEFJMGBA-UWVGGRQHSA-N
MW197.28 g/mol
LogP1.37
Rot. Bonds2

About N-[(1S,2S)-2-hydroxycyclohexyl]-3-methylbut-2-enamide

N-[(1S,2S)-2-hydroxycyclohexyl]-3-methylbut-2-enamide (PubChem CID 104956716) has the molecular formula C11H19NO2 and a molecular weight of 197.28 g/mol. Its IUPAC name is N-[(1S,2S)-2-hydroxycyclohexyl]-3-methylbut-2-enamide.

Molecular Properties

Compound NameN-[(1S,2S)-2-hydroxycyclohexyl]-3-methylbut-2-enamide
PubChem CID104956716
Molecular FormulaC11H19NO2
Molecular Weight197.28 g/mol
Exact Mass197.14
IUPAC NameN-[(1S,2S)-2-hydroxycyclohexyl]-3-methylbut-2-enamide
SMILESCC(C)=CC(=O)N[C@H]1CCCC[C@@H]1O
InChIInChI=1S/C11H19NO2/c1-8(2)7-11(14)12-9-5-3-4-6-10(9)13/h7,9-10,13H,3-6H2,1-2H3,(H,12,14)/t9-,10-/m0/s1
InChIKeyBFCSVYAEFJMGBA-UWVGGRQHSA-N
XLogP1.37
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.28
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S)-2-hydroxycyclohexyl]-3-methylbut-2-enamide?
The IUPAC name of N-[(1S,2S)-2-hydroxycyclohexyl]-3-methylbut-2-enamide (CID 104956716) is N-[(1S,2S)-2-hydroxycyclohexyl]-3-methylbut-2-enamide.
What is the SMILES notation for N-[(1S,2S)-2-hydroxycyclohexyl]-3-methylbut-2-enamide?
The canonical SMILES for N-[(1S,2S)-2-hydroxycyclohexyl]-3-methylbut-2-enamide is CC(C)=CC(=O)N[C@H]1CCCC[C@@H]1O.
What is the InChIKey of N-[(1S,2S)-2-hydroxycyclohexyl]-3-methylbut-2-enamide?
The InChIKey is BFCSVYAEFJMGBA-UWVGGRQHSA-N. The full InChI is InChI=1S/C11H19NO2/c1-8(2)7-11(14)12-9-5-3-4-6-10(9)13/h7,9-10,13H,3-6H2,1-2H3,(H,12,14)/t9-,10-/m0/s1.
What are the key properties of N-[(1S,2S)-2-hydroxycyclohexyl]-3-methylbut-2-enamide?
N-[(1S,2S)-2-hydroxycyclohexyl]-3-methylbut-2-enamide has a molecular weight of 197.28 g/mol, XLogP of 1.37, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S)-2-hydroxycyclohexyl]-3-methylbut-2-enamide is sourced from PubChem (CID 104956716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).