methyl (2S)-2-aminooctanoate;2,2,2-trifluoroacetic acid

C11H20F3NO4 — CID 25131812

IUPACmethyl (2S)-2-aminooctanoate;2,2,2-trifluoroacetic acid
SMILESCCCCCC[C@H](N)C(=O)OC.O=C(O)C(F)(F)F
InChIInChI=1S/C9H19NO2.C2HF3O2/c1-3-4-5-6-7-8(10)9(11)12-2;3-2(4,5)1(6)7/h8H,3-7,10H2,1-2H3;(H,6,7)/t8-;/m0./s1
InChIKeyNSSFIGMMCMYOJA-QRPNPIFTSA-N
MW287.28 g/mol
LogP2.09
Rot. Bonds6

About methyl (2S)-2-aminooctanoate;2,2,2-trifluoroacetic acid

methyl (2S)-2-aminooctanoate;2,2,2-trifluoroacetic acid (PubChem CID 25131812) has the molecular formula C11H20F3NO4 and a molecular weight of 287.28 g/mol. Its IUPAC name is methyl (2S)-2-aminooctanoate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namemethyl (2S)-2-aminooctanoate;2,2,2-trifluoroacetic acid
PubChem CID25131812
Molecular FormulaC11H20F3NO4
Molecular Weight287.28 g/mol
Exact Mass287.13
IUPAC Namemethyl (2S)-2-aminooctanoate;2,2,2-trifluoroacetic acid
SMILESCCCCCC[C@H](N)C(=O)OC.O=C(O)C(F)(F)F
InChIInChI=1S/C9H19NO2.C2HF3O2/c1-3-4-5-6-7-8(10)9(11)12-2;3-2(4,5)1(6)7/h8H,3-7,10H2,1-2H3;(H,6,7)/t8-;/m0./s1
InChIKeyNSSFIGMMCMYOJA-QRPNPIFTSA-N
XLogP2.09
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.28
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-2-aminotridecanoate
CID 88583666
methyl 2-aminononadecanoate
CID 140839745
methyl 2-aminoheptadecanoate
CID 140839752
methyl (2S)-2-aminohexanoate
CID 7018840
nonan-2-amine;2,2,2-trifluoroacetic acid
CID 154996434
methyl (Z)-2-aminooctadec-9-enoate
CID 160622893
methyl (Z)-2-aminohexadec-9-enoate
CID 150010040
methyl (2R)-2-amino-6,6,6-trifluorohexanoate
CID 122585346
methyl (2S)-2,6-diamino-7-oxoicosanoate
CID 163979090
nonan-3-ol;2,2,2-trifluoroacetic acid
CID 175151448
methyl 2-amino-4-heptoxybutanoate
CID 63039834
methyl (E)-2-aminododec-6-enoate
CID 175078394

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-aminooctanoate;2,2,2-trifluoroacetic acid?
The IUPAC name of methyl (2S)-2-aminooctanoate;2,2,2-trifluoroacetic acid (CID 25131812) is methyl (2S)-2-aminooctanoate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for methyl (2S)-2-aminooctanoate;2,2,2-trifluoroacetic acid?
The canonical SMILES for methyl (2S)-2-aminooctanoate;2,2,2-trifluoroacetic acid is CCCCCC[C@H](N)C(=O)OC.O=C(O)C(F)(F)F.
What is the InChIKey of methyl (2S)-2-aminooctanoate;2,2,2-trifluoroacetic acid?
The InChIKey is NSSFIGMMCMYOJA-QRPNPIFTSA-N. The full InChI is InChI=1S/C9H19NO2.C2HF3O2/c1-3-4-5-6-7-8(10)9(11)12-2;3-2(4,5)1(6)7/h8H,3-7,10H2,1-2H3;(H,6,7)/t8-;/m0./s1.
What are the key properties of methyl (2S)-2-aminooctanoate;2,2,2-trifluoroacetic acid?
methyl (2S)-2-aminooctanoate;2,2,2-trifluoroacetic acid has a molecular weight of 287.28 g/mol, XLogP of 2.09, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-aminooctanoate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 25131812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).