methyl 4-[[(2S)-2-aminopropanoyl]amino]cyclohexane-1-carboxylate;2,2,2-trifluoroacetic acid

C13H21F3N2O5 — CID 22880356

IUPACmethyl 4-[[(2S)-2-aminopropanoyl]amino]cyclohexane-1-carboxylate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)C1CCC(NC(=O)[C@H](C)N)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C11H20N2O3.C2HF3O2/c1-7(12)10(14)13-9-5-3-8(4-6-9)11(15)16-2;3-2(4,5)1(6)7/h7-9H,3-6,12H2,1-2H3,(H,13,14);(H,6,7)/t7-,8?,9?;/m0./s1
InChIKeyXJSNUGQIGZEALV-OPLYHSBCSA-N
MW342.31 g/mol
LogP0.81
Rot. Bonds3

About methyl 4-[[(2S)-2-aminopropanoyl]amino]cyclohexane-1-carboxylate;2,2,2-trifluoroacetic acid

methyl 4-[[(2S)-2-aminopropanoyl]amino]cyclohexane-1-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 22880356) has the molecular formula C13H21F3N2O5 and a molecular weight of 342.31 g/mol. Its IUPAC name is methyl 4-[[(2S)-2-aminopropanoyl]amino]cyclohexane-1-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namemethyl 4-[[(2S)-2-aminopropanoyl]amino]cyclohexane-1-carboxylate;2,2,2-trifluoroacetic acid
PubChem CID22880356
Molecular FormulaC13H21F3N2O5
Molecular Weight342.31 g/mol
Exact Mass342.14
IUPAC Namemethyl 4-[[(2S)-2-aminopropanoyl]amino]cyclohexane-1-carboxylate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)C1CCC(NC(=O)[C@H](C)N)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C11H20N2O3.C2HF3O2/c1-7(12)10(14)13-9-5-3-8(4-6-9)11(15)16-2;3-2(4,5)1(6)7/h7-9H,3-6,12H2,1-2H3,(H,13,14);(H,6,7)/t7-,8?,9?;/m0./s1
InChIKeyXJSNUGQIGZEALV-OPLYHSBCSA-N
XLogP0.81
TPSA118.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.31
LogP ≤ 50.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(2S)-2-aminopropanoyl]amino]cyclohexane-1-carboxylate;2,2,2-trifluoroacetic acid?
The IUPAC name of methyl 4-[[(2S)-2-aminopropanoyl]amino]cyclohexane-1-carboxylate;2,2,2-trifluoroacetic acid (CID 22880356) is methyl 4-[[(2S)-2-aminopropanoyl]amino]cyclohexane-1-carboxylate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for methyl 4-[[(2S)-2-aminopropanoyl]amino]cyclohexane-1-carboxylate;2,2,2-trifluoroacetic acid?
The canonical SMILES for methyl 4-[[(2S)-2-aminopropanoyl]amino]cyclohexane-1-carboxylate;2,2,2-trifluoroacetic acid is COC(=O)C1CCC(NC(=O)[C@H](C)N)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of methyl 4-[[(2S)-2-aminopropanoyl]amino]cyclohexane-1-carboxylate;2,2,2-trifluoroacetic acid?
The InChIKey is XJSNUGQIGZEALV-OPLYHSBCSA-N. The full InChI is InChI=1S/C11H20N2O3.C2HF3O2/c1-7(12)10(14)13-9-5-3-8(4-6-9)11(15)16-2;3-2(4,5)1(6)7/h7-9H,3-6,12H2,1-2H3,(H,13,14);(H,6,7)/t7-,8?,9?;/m0./s1.
What are the key properties of methyl 4-[[(2S)-2-aminopropanoyl]amino]cyclohexane-1-carboxylate;2,2,2-trifluoroacetic acid?
methyl 4-[[(2S)-2-aminopropanoyl]amino]cyclohexane-1-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 342.31 g/mol, XLogP of 0.81, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(2S)-2-aminopropanoyl]amino]cyclohexane-1-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 22880356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).