trans-(1S,2R)-2-[[3-(2-chlorophenoxy)propanoylamino]methyl]cyclohexane-1-carboxylic acid

C17H22ClNO4 — CID 108811024

IUPACtrans-(1S,2R)-2-[[3-(2-chlorophenoxy)propanoylamino]methyl]cyclohexane-1-carboxylic acid
SMILESO=C(CCOc1ccccc1Cl)NC[C@@H]1CCCC[C@@H]1C(=O)O
InChIInChI=1S/C17H22ClNO4/c18-14-7-3-4-8-15(14)23-10-9-16(20)19-11-12-5-1-2-6-13(12)17(21)22/h3-4,7-8,12-13H,1-2,5-6,9-11H2,(H,19,20)(H,21,22)/t12-,13-/m0/s1
InChIKeyZRJVGNXVEGXMNH-STQMWFEESA-N
MW339.82 g/mol
LogP3.12
Rot. Bonds7

About trans-(1S,2R)-2-[[3-(2-chlorophenoxy)propanoylamino]methyl]cyclohexane-1-carboxylic acid

trans-(1S,2R)-2-[[3-(2-chlorophenoxy)propanoylamino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 108811024) has the molecular formula C17H22ClNO4 and a molecular weight of 339.82 g/mol. Its IUPAC name is trans-(1S,2R)-2-[[3-(2-chlorophenoxy)propanoylamino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2R)-2-[[3-(2-chlorophenoxy)propanoylamino]methyl]cyclohexane-1-carboxylic acid
PubChem CID108811024
Molecular FormulaC17H22ClNO4
Molecular Weight339.82 g/mol
Exact Mass339.12
IUPAC Nametrans-(1S,2R)-2-[[3-(2-chlorophenoxy)propanoylamino]methyl]cyclohexane-1-carboxylic acid
SMILESO=C(CCOc1ccccc1Cl)NC[C@@H]1CCCC[C@@H]1C(=O)O
InChIInChI=1S/C17H22ClNO4/c18-14-7-3-4-8-15(14)23-10-9-16(20)19-11-12-5-1-2-6-13(12)17(21)22/h3-4,7-8,12-13H,1-2,5-6,9-11H2,(H,19,20)(H,21,22)/t12-,13-/m0/s1
InChIKeyZRJVGNXVEGXMNH-STQMWFEESA-N
XLogP3.12
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.82
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2,3-dichlorophenoxy)-N-[(2-hydroxycyclopentyl)methyl]propanamide
CID 111471477
trans-(1S,2R)-2-[[4-(4-chlorophenoxy)butanoylamino]methyl]cyclohexane-1-carboxylic acid
CID 108755881
3-(2-chlorophenoxy)-N-[[(2S)-oxolan-2-yl]methyl]propanamide
CID 94087930
3-(2-chlorophenoxy)-N-(oxolan-2-ylmethyl)propanamide
CID 51077938
3-(2-chlorophenoxy)-N-[(3-hydroxycyclobutyl)methyl]propanamide
CID 66004697
2-[(3-pyridin-2-ylpropanoylamino)methyl]cyclohexane-1-carboxylic acid
CID 114289788
4-[[4-(2-chlorophenoxy)butanoylamino]methyl]cyclohexane-1-carboxamide
CID 75534315
3-[3-(2-chlorophenoxy)propanoylamino]-2-methylpropanoic acid
CID 62676014
4-(2-chlorophenoxy)-N-(pyrrolidin-2-ylmethyl)butanamide;hydrochloride
CID 119514717
N-(2-aminoethyl)-3-(2-chlorophenoxy)propanamide;hydrochloride
CID 119383062
1-[3-(2-chlorophenoxy)propanoylamino]cyclopentane-1-carboxylic acid
CID 43350973
trans-(1S,2R)-2-[(pyridine-2-carbonylamino)methyl]cyclohexane-1-carboxylic acid
CID 108732321

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2R)-2-[[3-(2-chlorophenoxy)propanoylamino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1S,2R)-2-[[3-(2-chlorophenoxy)propanoylamino]methyl]cyclohexane-1-carboxylic acid (CID 108811024) is trans-(1S,2R)-2-[[3-(2-chlorophenoxy)propanoylamino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2R)-2-[[3-(2-chlorophenoxy)propanoylamino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2R)-2-[[3-(2-chlorophenoxy)propanoylamino]methyl]cyclohexane-1-carboxylic acid is O=C(CCOc1ccccc1Cl)NC[C@@H]1CCCC[C@@H]1C(=O)O.
What is the InChIKey of trans-(1S,2R)-2-[[3-(2-chlorophenoxy)propanoylamino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is ZRJVGNXVEGXMNH-STQMWFEESA-N. The full InChI is InChI=1S/C17H22ClNO4/c18-14-7-3-4-8-15(14)23-10-9-16(20)19-11-12-5-1-2-6-13(12)17(21)22/h3-4,7-8,12-13H,1-2,5-6,9-11H2,(H,19,20)(H,21,22)/t12-,13-/m0/s1.
What are the key properties of trans-(1S,2R)-2-[[3-(2-chlorophenoxy)propanoylamino]methyl]cyclohexane-1-carboxylic acid?
trans-(1S,2R)-2-[[3-(2-chlorophenoxy)propanoylamino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 339.82 g/mol, XLogP of 3.12, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2R)-2-[[3-(2-chlorophenoxy)propanoylamino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 108811024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).