trans-(1S,2R)-2-[[2-(2-bromo-4-chlorophenoxy)propanoylamino]methyl]cyclohexane-1-carboxylic acid

C17H21BrClNO4 — CID 108755861

IUPACtrans-(1S,2R)-2-[[2-(2-bromo-4-chlorophenoxy)propanoylamino]methyl]cyclohexane-1-carboxylic acid
SMILESCC(Oc1ccc(Cl)cc1Br)C(=O)NC[C@@H]1CCCC[C@@H]1C(=O)O
InChIInChI=1S/C17H21BrClNO4/c1-10(24-15-7-6-12(19)8-14(15)18)16(21)20-9-11-4-2-3-5-13(11)17(22)23/h6-8,10-11,13H,2-5,9H2,1H3,(H,20,21)(H,22,23)/t10?,11-,13-/m0/s1
InChIKeyGEPXHZLXEWYRSF-KUNJKIHDSA-N
MW418.72 g/mol
LogP3.88
Rot. Bonds6

About trans-(1S,2R)-2-[[2-(2-bromo-4-chlorophenoxy)propanoylamino]methyl]cyclohexane-1-carboxylic acid

trans-(1S,2R)-2-[[2-(2-bromo-4-chlorophenoxy)propanoylamino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 108755861) has the molecular formula C17H21BrClNO4 and a molecular weight of 418.72 g/mol. Its IUPAC name is trans-(1S,2R)-2-[[2-(2-bromo-4-chlorophenoxy)propanoylamino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2R)-2-[[2-(2-bromo-4-chlorophenoxy)propanoylamino]methyl]cyclohexane-1-carboxylic acid
PubChem CID108755861
Molecular FormulaC17H21BrClNO4
Molecular Weight418.72 g/mol
Exact Mass417.03
IUPAC Nametrans-(1S,2R)-2-[[2-(2-bromo-4-chlorophenoxy)propanoylamino]methyl]cyclohexane-1-carboxylic acid
SMILESCC(Oc1ccc(Cl)cc1Br)C(=O)NC[C@@H]1CCCC[C@@H]1C(=O)O
InChIInChI=1S/C17H21BrClNO4/c1-10(24-15-7-6-12(19)8-14(15)18)16(21)20-9-11-4-2-3-5-13(11)17(22)23/h6-8,10-11,13H,2-5,9H2,1H3,(H,20,21)(H,22,23)/t10?,11-,13-/m0/s1
InChIKeyGEPXHZLXEWYRSF-KUNJKIHDSA-N
XLogP3.88
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.72
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze trans-(1S,2R)-2-[[2-(2-bromo-4-chlorophenoxy)propanoylamino]methyl]cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

methyl 2-[[2-(2-bromo-4-chlorophenoxy)propanoylamino]methyl]cyclohexane-1-carboxylate
CID 108767593
4-[2-(2-bromo-4-chlorophenoxy)propanoylamino]-3-methylbutanoic acid
CID 81065118
N-benzyl-2-(2-bromo-4-chlorophenoxy)propanamide
CID 4981350
(2R)-2-(2-bromo-4-chlorophenoxy)-N-propan-2-ylpropanamide
CID 40773106
2-(2-bromo-4-chlorophenoxy)-N-(3-hydroxypropyl)propanamide
CID 43417581
trans-(1S,2R)-2-[[(5-chloro-2-methoxybenzoyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 108755809
2-(2-bromo-4-chlorophenoxy)-N-carbamoylpropanamide
CID 3901807
2-(2-bromo-4-chlorophenoxy)-N-(3-butoxypropyl)propanamide
CID 55542671
2-[2-(2-bromo-4-chlorophenoxy)propanoylamino]propanoic acid
CID 43170814
2-(2-bromo-4-chlorophenoxy)-N-[(3-methyloxetan-3-yl)methyl]propanamide
CID 78957043
2-(4-chloro-2-methylphenoxy)-N-(cyclopropylmethyl)propanamide
CID 86921283
methyl 2-[2-(2-bromo-4-chlorophenoxy)propanoylamino]propanoate
CID 60727143

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2R)-2-[[2-(2-bromo-4-chlorophenoxy)propanoylamino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1S,2R)-2-[[2-(2-bromo-4-chlorophenoxy)propanoylamino]methyl]cyclohexane-1-carboxylic acid (CID 108755861) is trans-(1S,2R)-2-[[2-(2-bromo-4-chlorophenoxy)propanoylamino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2R)-2-[[2-(2-bromo-4-chlorophenoxy)propanoylamino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2R)-2-[[2-(2-bromo-4-chlorophenoxy)propanoylamino]methyl]cyclohexane-1-carboxylic acid is CC(Oc1ccc(Cl)cc1Br)C(=O)NC[C@@H]1CCCC[C@@H]1C(=O)O.
What is the InChIKey of trans-(1S,2R)-2-[[2-(2-bromo-4-chlorophenoxy)propanoylamino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is GEPXHZLXEWYRSF-KUNJKIHDSA-N. The full InChI is InChI=1S/C17H21BrClNO4/c1-10(24-15-7-6-12(19)8-14(15)18)16(21)20-9-11-4-2-3-5-13(11)17(22)23/h6-8,10-11,13H,2-5,9H2,1H3,(H,20,21)(H,22,23)/t10?,11-,13-/m0/s1.
What are the key properties of trans-(1S,2R)-2-[[2-(2-bromo-4-chlorophenoxy)propanoylamino]methyl]cyclohexane-1-carboxylic acid?
trans-(1S,2R)-2-[[2-(2-bromo-4-chlorophenoxy)propanoylamino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 418.72 g/mol, XLogP of 3.88, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2R)-2-[[2-(2-bromo-4-chlorophenoxy)propanoylamino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 108755861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).