4-hydroxy-2-(2,2,2-trifluoroethoxycarbonylamino)butanoic acid

C7H10F3NO5 — CID 61243888

IUPAC4-hydroxy-2-(2,2,2-trifluoroethoxycarbonylamino)butanoic acid
SMILESO=C(NC(CCO)C(=O)O)OCC(F)(F)F
InChIInChI=1S/C7H10F3NO5/c8-7(9,10)3-16-6(15)11-4(1-2-12)5(13)14/h4,12H,1-3H2,(H,11,15)(H,13,14)
InChIKeyKQTPPMVFPWCHAL-UHFFFAOYSA-N
MW245.15 g/mol
LogP0.11
Rot. Bonds5

About 4-hydroxy-2-(2,2,2-trifluoroethoxycarbonylamino)butanoic acid

4-hydroxy-2-(2,2,2-trifluoroethoxycarbonylamino)butanoic acid (PubChem CID 61243888) has the molecular formula C7H10F3NO5 and a molecular weight of 245.15 g/mol. Its IUPAC name is 4-hydroxy-2-(2,2,2-trifluoroethoxycarbonylamino)butanoic acid.

Molecular Properties

Compound Name4-hydroxy-2-(2,2,2-trifluoroethoxycarbonylamino)butanoic acid
PubChem CID61243888
Molecular FormulaC7H10F3NO5
Molecular Weight245.15 g/mol
Exact Mass245.05
IUPAC Name4-hydroxy-2-(2,2,2-trifluoroethoxycarbonylamino)butanoic acid
SMILESO=C(NC(CCO)C(=O)O)OCC(F)(F)F
InChIInChI=1S/C7H10F3NO5/c8-7(9,10)3-16-6(15)11-4(1-2-12)5(13)14/h4,12H,1-3H2,(H,11,15)(H,13,14)
InChIKeyKQTPPMVFPWCHAL-UHFFFAOYSA-N
XLogP0.11
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.15
LogP ≤ 50.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-methylsulfonyl-2-(2,2,2-trifluoroethoxycarbonylamino)butanoic acid
CID 61169812
(2S)-4-hydroxy-2-(prop-2-enoxycarbonylamino)butanoic acid
CID 103845923
3-phenyl-2-(2,2,2-trifluoroethoxycarbonylamino)propanoic acid
CID 60706861
(2R)-4-hydroxy-2-(3,3,3-trifluoropropanoylamino)butanoic acid
CID 107822678
(2R)-4-hydroxy-2-(4,4,4-trifluorobutanoylamino)butanoic acid
CID 107823042
(2S)-4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 13066457
2,2,2-trifluoroethyl N-(1,1,1,3,3,3-hexafluoropropan-2-yl)carbamate
CID 71672142
(2S)-4-hydroxy-2-(2,2,2-trifluoroethylcarbamoylamino)butanoic acid
CID 107823851
2-(2,2,2-trichloroethoxycarbonylamino)pentanedioic acid
CID 10980221
5-amino-5-oxo-2-(2,2,2-trichloroethoxycarbonylamino)pentanoic acid
CID 175302418
(2R)-4-hydroxy-2-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid
CID 107826407
2-[(2-aminoacetyl)amino]-4-hydroxybutanoic acid
CID 61244410

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-(2,2,2-trifluoroethoxycarbonylamino)butanoic acid?
The IUPAC name of 4-hydroxy-2-(2,2,2-trifluoroethoxycarbonylamino)butanoic acid (CID 61243888) is 4-hydroxy-2-(2,2,2-trifluoroethoxycarbonylamino)butanoic acid.
What is the SMILES notation for 4-hydroxy-2-(2,2,2-trifluoroethoxycarbonylamino)butanoic acid?
The canonical SMILES for 4-hydroxy-2-(2,2,2-trifluoroethoxycarbonylamino)butanoic acid is O=C(NC(CCO)C(=O)O)OCC(F)(F)F.
What is the InChIKey of 4-hydroxy-2-(2,2,2-trifluoroethoxycarbonylamino)butanoic acid?
The InChIKey is KQTPPMVFPWCHAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10F3NO5/c8-7(9,10)3-16-6(15)11-4(1-2-12)5(13)14/h4,12H,1-3H2,(H,11,15)(H,13,14).
What are the key properties of 4-hydroxy-2-(2,2,2-trifluoroethoxycarbonylamino)butanoic acid?
4-hydroxy-2-(2,2,2-trifluoroethoxycarbonylamino)butanoic acid has a molecular weight of 245.15 g/mol, XLogP of 0.11, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-(2,2,2-trifluoroethoxycarbonylamino)butanoic acid is sourced from PubChem (CID 61243888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).