N-[(1S,4S)-4-ethyl-3-oxocyclohexyl]-2,2-dimethylpropanamide

C13H23NO2 — CID 164677932

IUPACN-[(1S,4S)-4-ethyl-3-oxocyclohexyl]-2,2-dimethylpropanamide
SMILESCC[C@H]1CC[C@H](NC(=O)C(C)(C)C)CC1=O
InChIInChI=1S/C13H23NO2/c1-5-9-6-7-10(8-11(9)15)14-12(16)13(2,3)4/h9-10H,5-8H2,1-4H3,(H,14,16)/t9-,10-/m0/s1
InChIKeyFRDXRCBDPAJPAK-UWVGGRQHSA-N
MW225.33 g/mol
LogP2.30
Rot. Bonds2

About N-[(1S,4S)-4-ethyl-3-oxocyclohexyl]-2,2-dimethylpropanamide

N-[(1S,4S)-4-ethyl-3-oxocyclohexyl]-2,2-dimethylpropanamide (PubChem CID 164677932) has the molecular formula C13H23NO2 and a molecular weight of 225.33 g/mol. Its IUPAC name is N-[(1S,4S)-4-ethyl-3-oxocyclohexyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[(1S,4S)-4-ethyl-3-oxocyclohexyl]-2,2-dimethylpropanamide
PubChem CID164677932
Molecular FormulaC13H23NO2
Molecular Weight225.33 g/mol
Exact Mass225.17
IUPAC NameN-[(1S,4S)-4-ethyl-3-oxocyclohexyl]-2,2-dimethylpropanamide
SMILESCC[C@H]1CC[C@H](NC(=O)C(C)(C)C)CC1=O
InChIInChI=1S/C13H23NO2/c1-5-9-6-7-10(8-11(9)15)14-12(16)13(2,3)4/h9-10H,5-8H2,1-4H3,(H,14,16)/t9-,10-/m0/s1
InChIKeyFRDXRCBDPAJPAK-UWVGGRQHSA-N
XLogP2.30
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.33
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,4S)-4-ethyl-3-oxocyclohexyl]-2,2-dimethylpropanamide?
The IUPAC name of N-[(1S,4S)-4-ethyl-3-oxocyclohexyl]-2,2-dimethylpropanamide (CID 164677932) is N-[(1S,4S)-4-ethyl-3-oxocyclohexyl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[(1S,4S)-4-ethyl-3-oxocyclohexyl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[(1S,4S)-4-ethyl-3-oxocyclohexyl]-2,2-dimethylpropanamide is CC[C@H]1CC[C@H](NC(=O)C(C)(C)C)CC1=O.
What is the InChIKey of N-[(1S,4S)-4-ethyl-3-oxocyclohexyl]-2,2-dimethylpropanamide?
The InChIKey is FRDXRCBDPAJPAK-UWVGGRQHSA-N. The full InChI is InChI=1S/C13H23NO2/c1-5-9-6-7-10(8-11(9)15)14-12(16)13(2,3)4/h9-10H,5-8H2,1-4H3,(H,14,16)/t9-,10-/m0/s1.
What are the key properties of N-[(1S,4S)-4-ethyl-3-oxocyclohexyl]-2,2-dimethylpropanamide?
N-[(1S,4S)-4-ethyl-3-oxocyclohexyl]-2,2-dimethylpropanamide has a molecular weight of 225.33 g/mol, XLogP of 2.30, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,4S)-4-ethyl-3-oxocyclohexyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 164677932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).