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

C11H16N2O3 — CID 108755758

IUPACtrans-(1S,2R)-2-[[(2-cyanoacetyl)amino]methyl]cyclohexane-1-carboxylic acid
SMILESN#CCC(=O)NC[C@@H]1CCCC[C@@H]1C(=O)O
InChIInChI=1S/C11H16N2O3/c12-6-5-10(14)13-7-8-3-1-2-4-9(8)11(15)16/h8-9H,1-5,7H2,(H,13,14)(H,15,16)/t8-,9-/m0/s1
InChIKeyRHQIEYUGLRTONO-IUCAKERBSA-N
MW224.26 g/mol
LogP0.91
Rot. Bonds4

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

trans-(1S,2R)-2-[[(2-cyanoacetyl)amino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 108755758) has the molecular formula C11H16N2O3 and a molecular weight of 224.26 g/mol. Its IUPAC name is trans-(1S,2R)-2-[[(2-cyanoacetyl)amino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2R)-2-[[(2-cyanoacetyl)amino]methyl]cyclohexane-1-carboxylic acid
PubChem CID108755758
Molecular FormulaC11H16N2O3
Molecular Weight224.26 g/mol
Exact Mass224.12
IUPAC Nametrans-(1S,2R)-2-[[(2-cyanoacetyl)amino]methyl]cyclohexane-1-carboxylic acid
SMILESN#CCC(=O)NC[C@@H]1CCCC[C@@H]1C(=O)O
InChIInChI=1S/C11H16N2O3/c12-6-5-10(14)13-7-8-3-1-2-4-9(8)11(15)16/h8-9H,1-5,7H2,(H,13,14)(H,15,16)/t8-,9-/m0/s1
InChIKeyRHQIEYUGLRTONO-IUCAKERBSA-N
XLogP0.91
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

trans-(1S,2R)-2-[(3-chloropropanoylamino)methyl]cyclohexane-1-carboxylic acid
CID 108755885
trans-(1R,2S)-2-(formamidomethyl)cyclopentane-1-carboxylic acid
CID 130649468
2-[(but-2-enoylamino)methyl]cyclohexane-1-carboxylic acid
CID 77103475
2-[[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]methyl]cyclopentane-1-carboxylic acid
CID 66477997
trans-(1S,2R)-2-[[[2-(4-fluorophenyl)acetyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 108755751
2-[[[2-(2-methoxyethylamino)acetyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 79290747
2-[[2-(carbamoylamino)ethylcarbamoylamino]methyl]cyclohexane-1-carboxylic acid
CID 83112749
2-[[[2-methyl-3-(methylamino)propanoyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 79203111
2-[[[2-(triazol-1-yl)acetyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 115348218
2-[[[2-[1-(aminomethyl)cyclobutyl]acetyl]amino]methyl]cyclopentane-1-carboxylic acid
CID 81169447
2-[[(2-methoxy-2-methylbutanoyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 114105255
2-[[[(2R)-pyrrolidine-2-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 104901218

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2R)-2-[[(2-cyanoacetyl)amino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1S,2R)-2-[[(2-cyanoacetyl)amino]methyl]cyclohexane-1-carboxylic acid (CID 108755758) is trans-(1S,2R)-2-[[(2-cyanoacetyl)amino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2R)-2-[[(2-cyanoacetyl)amino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2R)-2-[[(2-cyanoacetyl)amino]methyl]cyclohexane-1-carboxylic acid is N#CCC(=O)NC[C@@H]1CCCC[C@@H]1C(=O)O.
What is the InChIKey of trans-(1S,2R)-2-[[(2-cyanoacetyl)amino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is RHQIEYUGLRTONO-IUCAKERBSA-N. The full InChI is InChI=1S/C11H16N2O3/c12-6-5-10(14)13-7-8-3-1-2-4-9(8)11(15)16/h8-9H,1-5,7H2,(H,13,14)(H,15,16)/t8-,9-/m0/s1.
What are the key properties of trans-(1S,2R)-2-[[(2-cyanoacetyl)amino]methyl]cyclohexane-1-carboxylic acid?
trans-(1S,2R)-2-[[(2-cyanoacetyl)amino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 224.26 g/mol, XLogP of 0.91, 4 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-cyanoacetyl)amino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 108755758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).