cis-(2R,4S)-4-tert-butyl-2-[(dimethylamino)methyl]cyclohexan-1-one

C13H25NO — CID 1249355

IUPACcis-(2R,4S)-4-tert-butyl-2-[(dimethylamino)methyl]cyclohexan-1-one
SMILESCN(C)C[C@H]1C[C@@H](C(C)(C)C)CCC1=O
InChIInChI=1S/C13H25NO/c1-13(2,3)11-6-7-12(15)10(8-11)9-14(4)5/h10-11H,6-9H2,1-5H3/t10-,11+/m1/s1
InChIKeyGBQVZNKFIVRWDH-MNOVXSKESA-N
MW211.35 g/mol
LogP2.58
Rot. Bonds2

About cis-(2R,4S)-4-tert-butyl-2-[(dimethylamino)methyl]cyclohexan-1-one

cis-(2R,4S)-4-tert-butyl-2-[(dimethylamino)methyl]cyclohexan-1-one (PubChem CID 1249355) has the molecular formula C13H25NO and a molecular weight of 211.35 g/mol. Its IUPAC name is cis-(2R,4S)-4-tert-butyl-2-[(dimethylamino)methyl]cyclohexan-1-one.

Molecular Properties

Compound Namecis-(2R,4S)-4-tert-butyl-2-[(dimethylamino)methyl]cyclohexan-1-one
PubChem CID1249355
Molecular FormulaC13H25NO
Molecular Weight211.35 g/mol
Exact Mass211.19
IUPAC Namecis-(2R,4S)-4-tert-butyl-2-[(dimethylamino)methyl]cyclohexan-1-one
SMILESCN(C)C[C@H]1C[C@@H](C(C)(C)C)CCC1=O
InChIInChI=1S/C13H25NO/c1-13(2,3)11-6-7-12(15)10(8-11)9-14(4)5/h10-11H,6-9H2,1-5H3/t10-,11+/m1/s1
InChIKeyGBQVZNKFIVRWDH-MNOVXSKESA-N
XLogP2.58
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.35
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of cis-(2R,4S)-4-tert-butyl-2-[(dimethylamino)methyl]cyclohexan-1-one?
The IUPAC name of cis-(2R,4S)-4-tert-butyl-2-[(dimethylamino)methyl]cyclohexan-1-one (CID 1249355) is cis-(2R,4S)-4-tert-butyl-2-[(dimethylamino)methyl]cyclohexan-1-one.
What is the SMILES notation for cis-(2R,4S)-4-tert-butyl-2-[(dimethylamino)methyl]cyclohexan-1-one?
The canonical SMILES for cis-(2R,4S)-4-tert-butyl-2-[(dimethylamino)methyl]cyclohexan-1-one is CN(C)C[C@H]1C[C@@H](C(C)(C)C)CCC1=O.
What is the InChIKey of cis-(2R,4S)-4-tert-butyl-2-[(dimethylamino)methyl]cyclohexan-1-one?
The InChIKey is GBQVZNKFIVRWDH-MNOVXSKESA-N. The full InChI is InChI=1S/C13H25NO/c1-13(2,3)11-6-7-12(15)10(8-11)9-14(4)5/h10-11H,6-9H2,1-5H3/t10-,11+/m1/s1.
What are the key properties of cis-(2R,4S)-4-tert-butyl-2-[(dimethylamino)methyl]cyclohexan-1-one?
cis-(2R,4S)-4-tert-butyl-2-[(dimethylamino)methyl]cyclohexan-1-one has a molecular weight of 211.35 g/mol, XLogP of 2.58, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(2R,4S)-4-tert-butyl-2-[(dimethylamino)methyl]cyclohexan-1-one is sourced from PubChem (CID 1249355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).