cis-(2S,6S)-2-amino-6-hydroxy-2-(4-methoxyphenyl)cyclohexan-1-one

C13H17NO3 — CID 138576220

IUPACcis-(2S,6S)-2-amino-6-hydroxy-2-(4-methoxyphenyl)cyclohexan-1-one
SMILESCOc1ccc([C@@]2(N)CCC[C@H](O)C2=O)cc1
InChIInChI=1S/C13H17NO3/c1-17-10-6-4-9(5-7-10)13(14)8-2-3-11(15)12(13)16/h4-7,11,15H,2-3,8,14H2,1H3/t11-,13-/m0/s1
InChIKeyRCYGVOASCWRGGJ-AAEUAGOBSA-N
MW235.28 g/mol
LogP0.96
Rot. Bonds2

About cis-(2S,6S)-2-amino-6-hydroxy-2-(4-methoxyphenyl)cyclohexan-1-one

cis-(2S,6S)-2-amino-6-hydroxy-2-(4-methoxyphenyl)cyclohexan-1-one (PubChem CID 138576220) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is cis-(2S,6S)-2-amino-6-hydroxy-2-(4-methoxyphenyl)cyclohexan-1-one.

Molecular Properties

Compound Namecis-(2S,6S)-2-amino-6-hydroxy-2-(4-methoxyphenyl)cyclohexan-1-one
PubChem CID138576220
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Namecis-(2S,6S)-2-amino-6-hydroxy-2-(4-methoxyphenyl)cyclohexan-1-one
SMILESCOc1ccc([C@@]2(N)CCC[C@H](O)C2=O)cc1
InChIInChI=1S/C13H17NO3/c1-17-10-6-4-9(5-7-10)13(14)8-2-3-11(15)12(13)16/h4-7,11,15H,2-3,8,14H2,1H3/t11-,13-/m0/s1
InChIKeyRCYGVOASCWRGGJ-AAEUAGOBSA-N
XLogP0.96
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-6-hydroxy-2-[4-(trifluoromethoxy)phenyl]cyclohexan-1-one
CID 155757621
2-amino-2-[3-chloro-5-(trifluoromethoxy)phenyl]-6-hydroxycyclohexan-1-one
CID 139559138
3-amino-3-(4-methoxyphenyl)cyclopentan-1-ol
CID 115025190
trans-(2R,6S)-2-amino-2-(2-chlorophenyl)-6-hydroxycyclohexan-1-one;hydrochloride
CID 169441930
7-(4-methoxyphenyl)bicyclo[4.1.0]heptan-7-ol
CID 79331888
4-(4-methoxyphenyl)bicyclo[2.2.2]octan-1-amine;hydrochloride
CID 146623806
4-tert-butyl-1-(4-methoxyphenyl)cycloheptan-1-amine
CID 65090015
1-(4-methoxyphenyl)-3-methylcyclohexan-1-ol
CID 60794519
2-amino-2-(2-chloro-4-methoxyphenyl)cyclohexan-1-one
CID 166124236
(2-amino-1-methylcyclopentyl)-(4-methoxyphenyl)methanone
CID 116607273
1-(4-methoxyphenyl)-3,4-dimethylcyclohexan-1-amine
CID 64733935
N-[1-(4-methoxyphenyl)cyclobutyl]cyclopropanecarboxamide
CID 110478167

Frequently Asked Questions

What is the IUPAC name of cis-(2S,6S)-2-amino-6-hydroxy-2-(4-methoxyphenyl)cyclohexan-1-one?
The IUPAC name of cis-(2S,6S)-2-amino-6-hydroxy-2-(4-methoxyphenyl)cyclohexan-1-one (CID 138576220) is cis-(2S,6S)-2-amino-6-hydroxy-2-(4-methoxyphenyl)cyclohexan-1-one.
What is the SMILES notation for cis-(2S,6S)-2-amino-6-hydroxy-2-(4-methoxyphenyl)cyclohexan-1-one?
The canonical SMILES for cis-(2S,6S)-2-amino-6-hydroxy-2-(4-methoxyphenyl)cyclohexan-1-one is COc1ccc([C@@]2(N)CCC[C@H](O)C2=O)cc1.
What is the InChIKey of cis-(2S,6S)-2-amino-6-hydroxy-2-(4-methoxyphenyl)cyclohexan-1-one?
The InChIKey is RCYGVOASCWRGGJ-AAEUAGOBSA-N. The full InChI is InChI=1S/C13H17NO3/c1-17-10-6-4-9(5-7-10)13(14)8-2-3-11(15)12(13)16/h4-7,11,15H,2-3,8,14H2,1H3/t11-,13-/m0/s1.
What are the key properties of cis-(2S,6S)-2-amino-6-hydroxy-2-(4-methoxyphenyl)cyclohexan-1-one?
cis-(2S,6S)-2-amino-6-hydroxy-2-(4-methoxyphenyl)cyclohexan-1-one has a molecular weight of 235.28 g/mol, XLogP of 0.96, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(2S,6S)-2-amino-6-hydroxy-2-(4-methoxyphenyl)cyclohexan-1-one is sourced from PubChem (CID 138576220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).