trans-(1S,2R)-2-[[(3,4-dimethylbenzoyl)amino]methyl]cyclohexane-1-carboxylic acid

C17H23NO3 — CID 108732317

IUPACtrans-(1S,2R)-2-[[(3,4-dimethylbenzoyl)amino]methyl]cyclohexane-1-carboxylic acid
SMILESCc1ccc(C(=O)NC[C@@H]2CCCC[C@@H]2C(=O)O)cc1C
InChIInChI=1S/C17H23NO3/c1-11-7-8-13(9-12(11)2)16(19)18-10-14-5-3-4-6-15(14)17(20)21/h7-9,14-15H,3-6,10H2,1-2H3,(H,18,19)(H,20,21)/t14-,15-/m0/s1
InChIKeyKLHPHHXODJVPCC-GJZGRUSLSA-N
MW289.38 g/mol
LogP2.92
Rot. Bonds4

About trans-(1S,2R)-2-[[(3,4-dimethylbenzoyl)amino]methyl]cyclohexane-1-carboxylic acid

trans-(1S,2R)-2-[[(3,4-dimethylbenzoyl)amino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 108732317) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is trans-(1S,2R)-2-[[(3,4-dimethylbenzoyl)amino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2R)-2-[[(3,4-dimethylbenzoyl)amino]methyl]cyclohexane-1-carboxylic acid
PubChem CID108732317
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Nametrans-(1S,2R)-2-[[(3,4-dimethylbenzoyl)amino]methyl]cyclohexane-1-carboxylic acid
SMILESCc1ccc(C(=O)NC[C@@H]2CCCC[C@@H]2C(=O)O)cc1C
InChIInChI=1S/C17H23NO3/c1-11-7-8-13(9-12(11)2)16(19)18-10-14-5-3-4-6-15(14)17(20)21/h7-9,14-15H,3-6,10H2,1-2H3,(H,18,19)(H,20,21)/t14-,15-/m0/s1
InChIKeyKLHPHHXODJVPCC-GJZGRUSLSA-N
XLogP2.92
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze trans-(1S,2R)-2-[[(3,4-dimethylbenzoyl)amino]methyl]cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

N-(cyclohexylmethyl)-3,4-dimethylbenzamide
CID 55349047
2-[[(4-bromo-3-chlorobenzoyl)amino]methyl]cyclopentane-1-carboxylic acid
CID 81290637
trans-(1S,2R)-2-[[[4-(2-methylpropoxy)benzoyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 108732270
3-hydroxy-N-[(2-hydroxycyclohexyl)methyl]-4-methylbenzamide
CID 64929504
trans-(1S,2R)-2-[[[3-(2-methylpropoxy)benzoyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 108732264
4-hydroxy-3-methyl-N-[(2-methylcyclopentyl)methyl]benzamide
CID 107676879
2-[(pyridazine-4-carbonylamino)methyl]cyclopentane-1-carboxylic acid
CID 113439196
2-[[(4-methylthiophene-3-carbonyl)amino]methyl]cyclopentane-1-carboxylic acid
CID 79802782
2-[[(5-fluoropyridine-3-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 104785629
1-[[(3,4-dimethylbenzoyl)amino]methyl]piperidine-4-carboxylic acid
CID 82163375
N-[[2-(chloromethyl)cyclopentyl]methyl]-3-hydroxy-4-methylbenzamide
CID 114306751
trans-(1S,2R)-2-[[(5-chloro-2-methoxybenzoyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 108755809

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2R)-2-[[(3,4-dimethylbenzoyl)amino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1S,2R)-2-[[(3,4-dimethylbenzoyl)amino]methyl]cyclohexane-1-carboxylic acid (CID 108732317) is trans-(1S,2R)-2-[[(3,4-dimethylbenzoyl)amino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2R)-2-[[(3,4-dimethylbenzoyl)amino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2R)-2-[[(3,4-dimethylbenzoyl)amino]methyl]cyclohexane-1-carboxylic acid is Cc1ccc(C(=O)NC[C@@H]2CCCC[C@@H]2C(=O)O)cc1C.
What is the InChIKey of trans-(1S,2R)-2-[[(3,4-dimethylbenzoyl)amino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is KLHPHHXODJVPCC-GJZGRUSLSA-N. The full InChI is InChI=1S/C17H23NO3/c1-11-7-8-13(9-12(11)2)16(19)18-10-14-5-3-4-6-15(14)17(20)21/h7-9,14-15H,3-6,10H2,1-2H3,(H,18,19)(H,20,21)/t14-,15-/m0/s1.
What are the key properties of trans-(1S,2R)-2-[[(3,4-dimethylbenzoyl)amino]methyl]cyclohexane-1-carboxylic acid?
trans-(1S,2R)-2-[[(3,4-dimethylbenzoyl)amino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 289.38 g/mol, XLogP of 2.92, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2R)-2-[[(3,4-dimethylbenzoyl)amino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 108732317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).