trans-(1S,2R)-2-[[(5-chloro-2-methoxybenzoyl)amino]methyl]cyclohexane-1-carboxylic acid

C16H20ClNO4 — CID 108755809

IUPACtrans-(1S,2R)-2-[[(5-chloro-2-methoxybenzoyl)amino]methyl]cyclohexane-1-carboxylic acid
SMILESCOc1ccc(Cl)cc1C(=O)NC[C@@H]1CCCC[C@@H]1C(=O)O
InChIInChI=1S/C16H20ClNO4/c1-22-14-7-6-11(17)8-13(14)15(19)18-9-10-4-2-3-5-12(10)16(20)21/h6-8,10,12H,2-5,9H2,1H3,(H,18,19)(H,20,21)/t10-,12-/m0/s1
InChIKeyLQBWAOMGZBRABQ-JQWIXIFHSA-N
MW325.79 g/mol
LogP2.97
Rot. Bonds5

About trans-(1S,2R)-2-[[(5-chloro-2-methoxybenzoyl)amino]methyl]cyclohexane-1-carboxylic acid

trans-(1S,2R)-2-[[(5-chloro-2-methoxybenzoyl)amino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 108755809) has the molecular formula C16H20ClNO4 and a molecular weight of 325.79 g/mol. Its IUPAC name is trans-(1S,2R)-2-[[(5-chloro-2-methoxybenzoyl)amino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2R)-2-[[(5-chloro-2-methoxybenzoyl)amino]methyl]cyclohexane-1-carboxylic acid
PubChem CID108755809
Molecular FormulaC16H20ClNO4
Molecular Weight325.79 g/mol
Exact Mass325.11
IUPAC Nametrans-(1S,2R)-2-[[(5-chloro-2-methoxybenzoyl)amino]methyl]cyclohexane-1-carboxylic acid
SMILESCOc1ccc(Cl)cc1C(=O)NC[C@@H]1CCCC[C@@H]1C(=O)O
InChIInChI=1S/C16H20ClNO4/c1-22-14-7-6-11(17)8-13(14)15(19)18-9-10-4-2-3-5-12(10)16(20)21/h6-8,10,12H,2-5,9H2,1H3,(H,18,19)(H,20,21)/t10-,12-/m0/s1
InChIKeyLQBWAOMGZBRABQ-JQWIXIFHSA-N
XLogP2.97
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.79
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-chloro-N-(cyclohexylmethyl)-2-methoxybenzamide
CID 2666780
N-[(2-bromocyclopentyl)methyl]-5-chloro-2-methoxybenzamide
CID 113275434
trans-(1S,2R)-2-[[(5-chloro-2-methoxyphenyl)sulfonylamino]methyl]cyclohexane-1-carboxylic acid
CID 108781400
5-chloro-N-(2-cyclopentyl-2-hydroxyethyl)-2-methoxybenzamide
CID 111425951
5-chloro-2-methoxy-N-(pyrrolidin-2-ylmethyl)benzamide;hydrochloride
CID 119513727
trans-(1S,2R)-2-[[(4,5-dimethoxy-2-nitrobenzoyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 108732295
5-chloro-N-[(3-chlorocyclopentyl)methyl]-2-methoxybenzamide
CID 114146911
2-[[(3-methoxypyridine-4-carbonyl)amino]methyl]cyclopentane-1-carboxylic acid
CID 105063230
trans-(1S,2R)-2-[[2-(2-bromo-4-chlorophenoxy)propanoylamino]methyl]cyclohexane-1-carboxylic acid
CID 108755861
2-[[(2-amino-5-methoxybenzoyl)amino]methyl]cyclopentane-1-carboxylic acid
CID 115413435
N-[[2-(chloromethyl)cyclopentyl]methyl]-2,5-dimethoxybenzamide
CID 114306706
5-chloro-N-[(1R,2R)-2-(cyanomethylcarbamoyl)cyclohexyl]-2-methoxybenzamide
CID 87983811

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2R)-2-[[(5-chloro-2-methoxybenzoyl)amino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1S,2R)-2-[[(5-chloro-2-methoxybenzoyl)amino]methyl]cyclohexane-1-carboxylic acid (CID 108755809) is trans-(1S,2R)-2-[[(5-chloro-2-methoxybenzoyl)amino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2R)-2-[[(5-chloro-2-methoxybenzoyl)amino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2R)-2-[[(5-chloro-2-methoxybenzoyl)amino]methyl]cyclohexane-1-carboxylic acid is COc1ccc(Cl)cc1C(=O)NC[C@@H]1CCCC[C@@H]1C(=O)O.
What is the InChIKey of trans-(1S,2R)-2-[[(5-chloro-2-methoxybenzoyl)amino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is LQBWAOMGZBRABQ-JQWIXIFHSA-N. The full InChI is InChI=1S/C16H20ClNO4/c1-22-14-7-6-11(17)8-13(14)15(19)18-9-10-4-2-3-5-12(10)16(20)21/h6-8,10,12H,2-5,9H2,1H3,(H,18,19)(H,20,21)/t10-,12-/m0/s1.
What are the key properties of trans-(1S,2R)-2-[[(5-chloro-2-methoxybenzoyl)amino]methyl]cyclohexane-1-carboxylic acid?
trans-(1S,2R)-2-[[(5-chloro-2-methoxybenzoyl)amino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 325.79 g/mol, XLogP of 2.97, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2R)-2-[[(5-chloro-2-methoxybenzoyl)amino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 108755809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).