4-[(methylaminocarbamoylamino)methyl]cyclohexane-1-carboxylic acid;2,2,2-trifluoroacetate

C12H19F3N3O5- — CID 91073991

IUPAC4-[(methylaminocarbamoylamino)methyl]cyclohexane-1-carboxylic acid;2,2,2-trifluoroacetate
SMILESCNNC(=O)NCC1CCC(C(=O)O)CC1.O=C([O-])C(F)(F)F
InChIInChI=1S/C10H19N3O3.C2HF3O2/c1-11-13-10(16)12-6-7-2-4-8(5-3-7)9(14)15;3-2(4,5)1(6)7/h7-8,11H,2-6H2,1H3,(H,14,15)(H2,12,13,16);(H,6,7)/p-1
InChIKeyJAOKYRMNKYYTFJ-UHFFFAOYSA-M
MW342.29 g/mol
LogP-0.39
Rot. Bonds4

About 4-[(methylaminocarbamoylamino)methyl]cyclohexane-1-carboxylic acid;2,2,2-trifluoroacetate

4-[(methylaminocarbamoylamino)methyl]cyclohexane-1-carboxylic acid;2,2,2-trifluoroacetate (PubChem CID 91073991) has the molecular formula C12H19F3N3O5- and a molecular weight of 342.29 g/mol. Its IUPAC name is 4-[(methylaminocarbamoylamino)methyl]cyclohexane-1-carboxylic acid;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name4-[(methylaminocarbamoylamino)methyl]cyclohexane-1-carboxylic acid;2,2,2-trifluoroacetate
PubChem CID91073991
Molecular FormulaC12H19F3N3O5-
Molecular Weight342.29 g/mol
Exact Mass342.13
IUPAC Name4-[(methylaminocarbamoylamino)methyl]cyclohexane-1-carboxylic acid;2,2,2-trifluoroacetate
SMILESCNNC(=O)NCC1CCC(C(=O)O)CC1.O=C([O-])C(F)(F)F
InChIInChI=1S/C10H19N3O3.C2HF3O2/c1-11-13-10(16)12-6-7-2-4-8(5-3-7)9(14)15;3-2(4,5)1(6)7/h7-8,11H,2-6H2,1H3,(H,14,15)(H2,12,13,16);(H,6,7)/p-1
InChIKeyJAOKYRMNKYYTFJ-UHFFFAOYSA-M
XLogP-0.39
TPSA130.59 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.29
LogP ≤ 5-0.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(methylaminocarbamoylamino)methyl]cyclohexane-1-carboxylic acid;2,2,2-trifluoroacetate?
The IUPAC name of 4-[(methylaminocarbamoylamino)methyl]cyclohexane-1-carboxylic acid;2,2,2-trifluoroacetate (CID 91073991) is 4-[(methylaminocarbamoylamino)methyl]cyclohexane-1-carboxylic acid;2,2,2-trifluoroacetate.
What is the SMILES notation for 4-[(methylaminocarbamoylamino)methyl]cyclohexane-1-carboxylic acid;2,2,2-trifluoroacetate?
The canonical SMILES for 4-[(methylaminocarbamoylamino)methyl]cyclohexane-1-carboxylic acid;2,2,2-trifluoroacetate is CNNC(=O)NCC1CCC(C(=O)O)CC1.O=C([O-])C(F)(F)F.
What is the InChIKey of 4-[(methylaminocarbamoylamino)methyl]cyclohexane-1-carboxylic acid;2,2,2-trifluoroacetate?
The InChIKey is JAOKYRMNKYYTFJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H19N3O3.C2HF3O2/c1-11-13-10(16)12-6-7-2-4-8(5-3-7)9(14)15;3-2(4,5)1(6)7/h7-8,11H,2-6H2,1H3,(H,14,15)(H2,12,13,16);(H,6,7)/p-1.
What are the key properties of 4-[(methylaminocarbamoylamino)methyl]cyclohexane-1-carboxylic acid;2,2,2-trifluoroacetate?
4-[(methylaminocarbamoylamino)methyl]cyclohexane-1-carboxylic acid;2,2,2-trifluoroacetate has a molecular weight of 342.29 g/mol, XLogP of -0.39, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(methylaminocarbamoylamino)methyl]cyclohexane-1-carboxylic acid;2,2,2-trifluoroacetate is sourced from PubChem (CID 91073991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).