cis-(2R,6R)-2-amino-2-(2-chlorophenyl)-6-hydroxycyclohexan-1-one;cis-(2S,6S)-2-amino-2-(2-chlorophenyl)-6-methylcyclohexan-1-one

C25H30Cl2N2O3 — CID 157474660

IUPACcis-(2R,6R)-2-amino-2-(2-chlorophenyl)-6-hydroxycyclohexan-1-one;cis-(2S,6S)-2-amino-2-(2-chlorophenyl)-6-methylcyclohexan-1-one
SMILESC[C@H]1CCC[C@](N)(c2ccccc2Cl)C1=O.N[C@@]1(c2ccccc2Cl)CCC[C@@H](O)C1=O
InChIInChI=1S/C13H16ClNO.C12H14ClNO2/c1-9-5-4-8-13(15,12(9)16)10-6-2-3-7-11(10)14;13-9-5-2-1-4-8(9)12(14)7-3-6-10(15)11(12)16/h2-3,6-7,9H,4-5,8,15H2,1H3;1-2,4-5,10,15H,3,6-7,14H2/t9-,13-;10-,12-/m01/s1
InChIKeyBVLGJPPHDNTEIT-SURGSNPESA-N
MW477.43 g/mol
LogP4.49
Rot. Bonds2

About cis-(2R,6R)-2-amino-2-(2-chlorophenyl)-6-hydroxycyclohexan-1-one;cis-(2S,6S)-2-amino-2-(2-chlorophenyl)-6-methylcyclohexan-1-one

cis-(2R,6R)-2-amino-2-(2-chlorophenyl)-6-hydroxycyclohexan-1-one;cis-(2S,6S)-2-amino-2-(2-chlorophenyl)-6-methylcyclohexan-1-one (PubChem CID 157474660) has the molecular formula C25H30Cl2N2O3 and a molecular weight of 477.43 g/mol. Its IUPAC name is cis-(2R,6R)-2-amino-2-(2-chlorophenyl)-6-hydroxycyclohexan-1-one;cis-(2S,6S)-2-amino-2-(2-chlorophenyl)-6-methylcyclohexan-1-one.

Molecular Properties

Compound Namecis-(2R,6R)-2-amino-2-(2-chlorophenyl)-6-hydroxycyclohexan-1-one;cis-(2S,6S)-2-amino-2-(2-chlorophenyl)-6-methylcyclohexan-1-one
PubChem CID157474660
Molecular FormulaC25H30Cl2N2O3
Molecular Weight477.43 g/mol
Exact Mass476.16
IUPAC Namecis-(2R,6R)-2-amino-2-(2-chlorophenyl)-6-hydroxycyclohexan-1-one;cis-(2S,6S)-2-amino-2-(2-chlorophenyl)-6-methylcyclohexan-1-one
SMILESC[C@H]1CCC[C@](N)(c2ccccc2Cl)C1=O.N[C@@]1(c2ccccc2Cl)CCC[C@@H](O)C1=O
InChIInChI=1S/C13H16ClNO.C12H14ClNO2/c1-9-5-4-8-13(15,12(9)16)10-6-2-3-7-11(10)14;13-9-5-2-1-4-8(9)12(14)7-3-6-10(15)11(12)16/h2-3,6-7,9H,4-5,8,15H2,1H3;1-2,4-5,10,15H,3,6-7,14H2/t9-,13-;10-,12-/m01/s1
InChIKeyBVLGJPPHDNTEIT-SURGSNPESA-N
XLogP4.49
TPSA106.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.43
LogP ≤ 54.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of cis-(2R,6R)-2-amino-2-(2-chlorophenyl)-6-hydroxycyclohexan-1-one;cis-(2S,6S)-2-amino-2-(2-chlorophenyl)-6-methylcyclohexan-1-one?
The IUPAC name of cis-(2R,6R)-2-amino-2-(2-chlorophenyl)-6-hydroxycyclohexan-1-one;cis-(2S,6S)-2-amino-2-(2-chlorophenyl)-6-methylcyclohexan-1-one (CID 157474660) is cis-(2R,6R)-2-amino-2-(2-chlorophenyl)-6-hydroxycyclohexan-1-one;cis-(2S,6S)-2-amino-2-(2-chlorophenyl)-6-methylcyclohexan-1-one.
What is the SMILES notation for cis-(2R,6R)-2-amino-2-(2-chlorophenyl)-6-hydroxycyclohexan-1-one;cis-(2S,6S)-2-amino-2-(2-chlorophenyl)-6-methylcyclohexan-1-one?
The canonical SMILES for cis-(2R,6R)-2-amino-2-(2-chlorophenyl)-6-hydroxycyclohexan-1-one;cis-(2S,6S)-2-amino-2-(2-chlorophenyl)-6-methylcyclohexan-1-one is C[C@H]1CCC[C@](N)(c2ccccc2Cl)C1=O.N[C@@]1(c2ccccc2Cl)CCC[C@@H](O)C1=O.
What is the InChIKey of cis-(2R,6R)-2-amino-2-(2-chlorophenyl)-6-hydroxycyclohexan-1-one;cis-(2S,6S)-2-amino-2-(2-chlorophenyl)-6-methylcyclohexan-1-one?
The InChIKey is BVLGJPPHDNTEIT-SURGSNPESA-N. The full InChI is InChI=1S/C13H16ClNO.C12H14ClNO2/c1-9-5-4-8-13(15,12(9)16)10-6-2-3-7-11(10)14;13-9-5-2-1-4-8(9)12(14)7-3-6-10(15)11(12)16/h2-3,6-7,9H,4-5,8,15H2,1H3;1-2,4-5,10,15H,3,6-7,14H2/t9-,13-;10-,12-/m01/s1.
What are the key properties of cis-(2R,6R)-2-amino-2-(2-chlorophenyl)-6-hydroxycyclohexan-1-one;cis-(2S,6S)-2-amino-2-(2-chlorophenyl)-6-methylcyclohexan-1-one?
cis-(2R,6R)-2-amino-2-(2-chlorophenyl)-6-hydroxycyclohexan-1-one;cis-(2S,6S)-2-amino-2-(2-chlorophenyl)-6-methylcyclohexan-1-one has a molecular weight of 477.43 g/mol, XLogP of 4.49, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(2R,6R)-2-amino-2-(2-chlorophenyl)-6-hydroxycyclohexan-1-one;cis-(2S,6S)-2-amino-2-(2-chlorophenyl)-6-methylcyclohexan-1-one is sourced from PubChem (CID 157474660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).