3-[3-ethoxypropyl(2,2,2-trifluoroethyl)amino]-3-oxopropanoic acid

C10H16F3NO4 — CID 55049253

IUPAC3-[3-ethoxypropyl(2,2,2-trifluoroethyl)amino]-3-oxopropanoic acid
SMILESCCOCCCN(CC(F)(F)F)C(=O)CC(=O)O
InChIInChI=1S/C10H16F3NO4/c1-2-18-5-3-4-14(7-10(11,12)13)8(15)6-9(16)17/h2-7H2,1H3,(H,16,17)
InChIKeyVZWZMSRGGAUSTL-UHFFFAOYSA-N
MW271.23 g/mol
LogP1.28
Rot. Bonds8

About 3-[3-ethoxypropyl(2,2,2-trifluoroethyl)amino]-3-oxopropanoic acid

3-[3-ethoxypropyl(2,2,2-trifluoroethyl)amino]-3-oxopropanoic acid (PubChem CID 55049253) has the molecular formula C10H16F3NO4 and a molecular weight of 271.23 g/mol. Its IUPAC name is 3-[3-ethoxypropyl(2,2,2-trifluoroethyl)amino]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[3-ethoxypropyl(2,2,2-trifluoroethyl)amino]-3-oxopropanoic acid
PubChem CID55049253
Molecular FormulaC10H16F3NO4
Molecular Weight271.23 g/mol
Exact Mass271.10
IUPAC Name3-[3-ethoxypropyl(2,2,2-trifluoroethyl)amino]-3-oxopropanoic acid
SMILESCCOCCCN(CC(F)(F)F)C(=O)CC(=O)O
InChIInChI=1S/C10H16F3NO4/c1-2-18-5-3-4-14(7-10(11,12)13)8(15)6-9(16)17/h2-7H2,1H3,(H,16,17)
InChIKeyVZWZMSRGGAUSTL-UHFFFAOYSA-N
XLogP1.28
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.23
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl N-ethoxycarbonylacetyl-3-ethylaminopropionate
CID 13784117
Methyl 3-[(3-methoxy-3-oxopropyl)-(1,1,1-trifluoropropan-2-yl)amino]-3-oxopropanoate
CID 117896777
2-Fluoro-3-[3-methoxypropyl(pentyl)amino]-3-oxopropanoic acid
CID 139663366
Methyl 3-[ethyl(2-methoxyethyl)amino]-2,2-difluoro-3-oxopropanoate
CID 142304070
Ethyl 3-[(3-ethoxy-3-oxopropyl)-(2,2,2-trifluoroethyl)amino]-3-oxopropanoate
CID 154674222
Ethyl 2-(diethylcarbamoyl)-3,3,3-trifluoropropanoate
CID 12506160
2-[Methyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]acetic acid
CID 43356205
4-[Methyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]butanoic acid
CID 43359982
3-[4-[3-(2,2,2-Trifluoroethoxy)propanoyl]piperazin-1-yl]propanoic acid
CID 43522015
3-[Ethyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]propanoic acid
CID 54898493
Methyl 3-[ethyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]propanoate
CID 54899695
2-[Ethyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]acetic acid
CID 54901511

Frequently Asked Questions

What is the IUPAC name of 3-[3-ethoxypropyl(2,2,2-trifluoroethyl)amino]-3-oxopropanoic acid?
The IUPAC name of 3-[3-ethoxypropyl(2,2,2-trifluoroethyl)amino]-3-oxopropanoic acid (CID 55049253) is 3-[3-ethoxypropyl(2,2,2-trifluoroethyl)amino]-3-oxopropanoic acid.
What is the SMILES notation for 3-[3-ethoxypropyl(2,2,2-trifluoroethyl)amino]-3-oxopropanoic acid?
The canonical SMILES for 3-[3-ethoxypropyl(2,2,2-trifluoroethyl)amino]-3-oxopropanoic acid is CCOCCCN(CC(F)(F)F)C(=O)CC(=O)O.
What is the InChIKey of 3-[3-ethoxypropyl(2,2,2-trifluoroethyl)amino]-3-oxopropanoic acid?
The InChIKey is VZWZMSRGGAUSTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F3NO4/c1-2-18-5-3-4-14(7-10(11,12)13)8(15)6-9(16)17/h2-7H2,1H3,(H,16,17).
What are the key properties of 3-[3-ethoxypropyl(2,2,2-trifluoroethyl)amino]-3-oxopropanoic acid?
3-[3-ethoxypropyl(2,2,2-trifluoroethyl)amino]-3-oxopropanoic acid has a molecular weight of 271.23 g/mol, XLogP of 1.28, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-ethoxypropyl(2,2,2-trifluoroethyl)amino]-3-oxopropanoic acid is sourced from PubChem (CID 55049253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).