N-[(1S,4S)-4-tert-butyl-2-oxocyclohexyl]acetamide

C12H21NO2 — CID 164676741

IUPACN-[(1S,4S)-4-tert-butyl-2-oxocyclohexyl]acetamide
SMILESCC(=O)N[C@H]1CC[C@H](C(C)(C)C)CC1=O
InChIInChI=1S/C12H21NO2/c1-8(14)13-10-6-5-9(7-11(10)15)12(2,3)4/h9-10H,5-7H2,1-4H3,(H,13,14)/t9-,10-/m0/s1
InChIKeyDOJQGMIFDTZIKO-UWVGGRQHSA-N
MW211.30 g/mol
LogP1.91
Rot. Bonds1

About N-[(1S,4S)-4-tert-butyl-2-oxocyclohexyl]acetamide

N-[(1S,4S)-4-tert-butyl-2-oxocyclohexyl]acetamide (PubChem CID 164676741) has the molecular formula C12H21NO2 and a molecular weight of 211.30 g/mol. Its IUPAC name is N-[(1S,4S)-4-tert-butyl-2-oxocyclohexyl]acetamide.

Molecular Properties

Compound NameN-[(1S,4S)-4-tert-butyl-2-oxocyclohexyl]acetamide
PubChem CID164676741
Molecular FormulaC12H21NO2
Molecular Weight211.30 g/mol
Exact Mass211.16
IUPAC NameN-[(1S,4S)-4-tert-butyl-2-oxocyclohexyl]acetamide
SMILESCC(=O)N[C@H]1CC[C@H](C(C)(C)C)CC1=O
InChIInChI=1S/C12H21NO2/c1-8(14)13-10-6-5-9(7-11(10)15)12(2,3)4/h9-10H,5-7H2,1-4H3,(H,13,14)/t9-,10-/m0/s1
InChIKeyDOJQGMIFDTZIKO-UWVGGRQHSA-N
XLogP1.91
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.30
LogP ≤ 51.91
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-tert-butyl-2-oxocyclohexyl]acetamide?
The IUPAC name of N-[(1S,4S)-4-tert-butyl-2-oxocyclohexyl]acetamide (CID 164676741) is N-[(1S,4S)-4-tert-butyl-2-oxocyclohexyl]acetamide.
What is the SMILES notation for N-[(1S,4S)-4-tert-butyl-2-oxocyclohexyl]acetamide?
The canonical SMILES for N-[(1S,4S)-4-tert-butyl-2-oxocyclohexyl]acetamide is CC(=O)N[C@H]1CC[C@H](C(C)(C)C)CC1=O.
What is the InChIKey of N-[(1S,4S)-4-tert-butyl-2-oxocyclohexyl]acetamide?
The InChIKey is DOJQGMIFDTZIKO-UWVGGRQHSA-N. The full InChI is InChI=1S/C12H21NO2/c1-8(14)13-10-6-5-9(7-11(10)15)12(2,3)4/h9-10H,5-7H2,1-4H3,(H,13,14)/t9-,10-/m0/s1.
What are the key properties of N-[(1S,4S)-4-tert-butyl-2-oxocyclohexyl]acetamide?
N-[(1S,4S)-4-tert-butyl-2-oxocyclohexyl]acetamide has a molecular weight of 211.30 g/mol, XLogP of 1.91, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,4S)-4-tert-butyl-2-oxocyclohexyl]acetamide is sourced from PubChem (CID 164676741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).