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

C18H24ClNO4 — CID 108755881

IUPACtrans-(1S,2R)-2-[[4-(4-chlorophenoxy)butanoylamino]methyl]cyclohexane-1-carboxylic acid
SMILESO=C(CCCOc1ccc(Cl)cc1)NC[C@@H]1CCCC[C@@H]1C(=O)O
InChIInChI=1S/C18H24ClNO4/c19-14-7-9-15(10-8-14)24-11-3-6-17(21)20-12-13-4-1-2-5-16(13)18(22)23/h7-10,13,16H,1-6,11-12H2,(H,20,21)(H,22,23)/t13-,16-/m0/s1
InChIKeyKLHMTUQSIHZCTM-BBRMVZONSA-N
MW353.85 g/mol
LogP3.51
Rot. Bonds8

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

trans-(1S,2R)-2-[[4-(4-chlorophenoxy)butanoylamino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 108755881) has the molecular formula C18H24ClNO4 and a molecular weight of 353.85 g/mol. Its IUPAC name is trans-(1S,2R)-2-[[4-(4-chlorophenoxy)butanoylamino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2R)-2-[[4-(4-chlorophenoxy)butanoylamino]methyl]cyclohexane-1-carboxylic acid
PubChem CID108755881
Molecular FormulaC18H24ClNO4
Molecular Weight353.85 g/mol
Exact Mass353.14
IUPAC Nametrans-(1S,2R)-2-[[4-(4-chlorophenoxy)butanoylamino]methyl]cyclohexane-1-carboxylic acid
SMILESO=C(CCCOc1ccc(Cl)cc1)NC[C@@H]1CCCC[C@@H]1C(=O)O
InChIInChI=1S/C18H24ClNO4/c19-14-7-9-15(10-8-14)24-11-3-6-17(21)20-12-13-4-1-2-5-16(13)18(22)23/h7-10,13,16H,1-6,11-12H2,(H,20,21)(H,22,23)/t13-,16-/m0/s1
InChIKeyKLHMTUQSIHZCTM-BBRMVZONSA-N
XLogP3.51
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.85
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

trans-(1S,2R)-2-[[3-(2-chlorophenoxy)propanoylamino]methyl]cyclohexane-1-carboxylic acid
CID 108811024
trans-(1S,2R)-2-[(3-chloropropanoylamino)methyl]cyclohexane-1-carboxylic acid
CID 108755885
N-[2-(4-chlorophenoxy)ethyl]-4-phenoxybutanamide
CID 94868069
trans-(1S,2R)-2-[[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 108755838
4-(4-chlorophenoxy)-N-(2-hydroxypropyl)butanamide
CID 110487099
3-(4-chlorophenoxy)-N-cyclopentylpropanamide
CID 108790008
trans-(1S,2R)-2-[[[4-(2-methylpropoxy)benzoyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 108732270
2-[(3-pyridin-2-ylpropanoylamino)methyl]cyclohexane-1-carboxylic acid
CID 114289788
4-(4-chlorophenoxy)butanehydrazide
CID 61059745
4-chloro-N-[2-(4-chlorophenoxy)ethyl]butanamide
CID 82109522
trans-(1S,2R)-2-[[(5-chloro-2-methoxybenzoyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 108755809
trans-(1S,2R)-2-[[[2-(4-fluorophenyl)acetyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 108755751

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2R)-2-[[4-(4-chlorophenoxy)butanoylamino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1S,2R)-2-[[4-(4-chlorophenoxy)butanoylamino]methyl]cyclohexane-1-carboxylic acid (CID 108755881) is trans-(1S,2R)-2-[[4-(4-chlorophenoxy)butanoylamino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2R)-2-[[4-(4-chlorophenoxy)butanoylamino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2R)-2-[[4-(4-chlorophenoxy)butanoylamino]methyl]cyclohexane-1-carboxylic acid is O=C(CCCOc1ccc(Cl)cc1)NC[C@@H]1CCCC[C@@H]1C(=O)O.
What is the InChIKey of trans-(1S,2R)-2-[[4-(4-chlorophenoxy)butanoylamino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is KLHMTUQSIHZCTM-BBRMVZONSA-N. The full InChI is InChI=1S/C18H24ClNO4/c19-14-7-9-15(10-8-14)24-11-3-6-17(21)20-12-13-4-1-2-5-16(13)18(22)23/h7-10,13,16H,1-6,11-12H2,(H,20,21)(H,22,23)/t13-,16-/m0/s1.
What are the key properties of trans-(1S,2R)-2-[[4-(4-chlorophenoxy)butanoylamino]methyl]cyclohexane-1-carboxylic acid?
trans-(1S,2R)-2-[[4-(4-chlorophenoxy)butanoylamino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 353.85 g/mol, XLogP of 3.51, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2R)-2-[[4-(4-chlorophenoxy)butanoylamino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 108755881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).