5-[formyl(2,2,2-trifluoroethoxycarbonyl)amino]pentanoic acid

C9H12F3NO5 — CID 101093757

IUPAC5-[formyl(2,2,2-trifluoroethoxycarbonyl)amino]pentanoic acid
SMILESO=CN(CCCCC(=O)O)C(=O)OCC(F)(F)F
InChIInChI=1S/C9H12F3NO5/c10-9(11,12)5-18-8(17)13(6-14)4-2-1-3-7(15)16/h6H,1-5H2,(H,15,16)
InChIKeyDNMHMSXRCCZYBX-UHFFFAOYSA-N
MW271.19 g/mol
LogP1.40
Rot. Bonds7

About 5-[formyl(2,2,2-trifluoroethoxycarbonyl)amino]pentanoic acid

5-[formyl(2,2,2-trifluoroethoxycarbonyl)amino]pentanoic acid (PubChem CID 101093757) has the molecular formula C9H12F3NO5 and a molecular weight of 271.19 g/mol. Its IUPAC name is 5-[formyl(2,2,2-trifluoroethoxycarbonyl)amino]pentanoic acid.

Molecular Properties

Compound Name5-[formyl(2,2,2-trifluoroethoxycarbonyl)amino]pentanoic acid
PubChem CID101093757
Molecular FormulaC9H12F3NO5
Molecular Weight271.19 g/mol
Exact Mass271.07
IUPAC Name5-[formyl(2,2,2-trifluoroethoxycarbonyl)amino]pentanoic acid
SMILESO=CN(CCCCC(=O)O)C(=O)OCC(F)(F)F
InChIInChI=1S/C9H12F3NO5/c10-9(11,12)5-18-8(17)13(6-14)4-2-1-3-7(15)16/h6H,1-5H2,(H,15,16)
InChIKeyDNMHMSXRCCZYBX-UHFFFAOYSA-N
XLogP1.40
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.19
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[formyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid
CID 102278114
4-[N-(2,2,2-trifluoroethoxycarbonyl)anilino]butanoic acid
CID 61170013
13-[bis(trifluoromethyl)amino]tridecanoic acid
CID 87512295
4-[formyl(phenoxycarbonyl)amino]butanoic acid
CID 101093756
bis(2,2,2-trifluoroethyl) decanedioate
CID 22271802
4-[methyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]butanoic acid
CID 55006281
2,2,2-trifluoroethyl N-(2-hydroxyethyl)-N-methylcarbamate
CID 65169047
2,2,2-trifluoroethyl N-butyl-N-phenylcarbamate
CID 64586778
bis(2,2,2-trifluoroethyl) (Z)-but-2-enedioate
CID 5462778
6-oxo-6-(2,2,2-trifluoroethoxy)hexanoate
CID 152751982
24,24,25,25,26,26,27,27,27-nonafluoroheptacosanoic acid
CID 71357304
decanedioic acid;hexanedioic acid;nonanedioic acid;octanedioic acid
CID 159068248

Frequently Asked Questions

What is the IUPAC name of 5-[formyl(2,2,2-trifluoroethoxycarbonyl)amino]pentanoic acid?
The IUPAC name of 5-[formyl(2,2,2-trifluoroethoxycarbonyl)amino]pentanoic acid (CID 101093757) is 5-[formyl(2,2,2-trifluoroethoxycarbonyl)amino]pentanoic acid.
What is the SMILES notation for 5-[formyl(2,2,2-trifluoroethoxycarbonyl)amino]pentanoic acid?
The canonical SMILES for 5-[formyl(2,2,2-trifluoroethoxycarbonyl)amino]pentanoic acid is O=CN(CCCCC(=O)O)C(=O)OCC(F)(F)F.
What is the InChIKey of 5-[formyl(2,2,2-trifluoroethoxycarbonyl)amino]pentanoic acid?
The InChIKey is DNMHMSXRCCZYBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3NO5/c10-9(11,12)5-18-8(17)13(6-14)4-2-1-3-7(15)16/h6H,1-5H2,(H,15,16).
What are the key properties of 5-[formyl(2,2,2-trifluoroethoxycarbonyl)amino]pentanoic acid?
5-[formyl(2,2,2-trifluoroethoxycarbonyl)amino]pentanoic acid has a molecular weight of 271.19 g/mol, XLogP of 1.40, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[formyl(2,2,2-trifluoroethoxycarbonyl)amino]pentanoic acid is sourced from PubChem (CID 101093757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).