(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoic acid

C9H12F3NO3 — CID 102004130

IUPAC(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoic acid
SMILESC=CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)O
InChIInChI=1S/C9H12F3NO3/c1-4-8(2,3)5(6(14)15)13-7(16)9(10,11)12/h4-5H,1H2,2-3H3,(H,13,16)(H,14,15)/t5-/m1/s1
InChIKeyQXUJGLUQHNTFCW-RXMQYKEDSA-N
MW239.19 g/mol
LogP1.33
Rot. Bonds4

About (2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoic acid

(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoic acid (PubChem CID 102004130) has the molecular formula C9H12F3NO3 and a molecular weight of 239.19 g/mol. Its IUPAC name is (2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoic acid.

Molecular Properties

Compound Name(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoic acid
PubChem CID102004130
Molecular FormulaC9H12F3NO3
Molecular Weight239.19 g/mol
Exact Mass239.08
IUPAC Name(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoic acid
SMILESC=CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)O
InChIInChI=1S/C9H12F3NO3/c1-4-8(2,3)5(6(14)15)13-7(16)9(10,11)12/h4-5H,1H2,2-3H3,(H,13,16)(H,14,15)/t5-/m1/s1
InChIKeyQXUJGLUQHNTFCW-RXMQYKEDSA-N
XLogP1.33
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.19
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(2,2,2-trifluoroacetyl)amino]but-3-enoic acid
CID 10352669
3-(4-fluorophenyl)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid
CID 167718764
2,3,3-trimethylpent-4-enoic acid
CID 549584
N-[(2R)-3,3-dimethylbutan-2-yl]-2,2,2-trifluoroacetamide
CID 15742934
(2S)-2-(benzylamino)-3,3-dimethylpent-4-enoic acid
CID 124634017
(3S)-4,4-dimethyl-3-(phosphanylamino)hex-5-en-2-one
CID 121323798
(2S)-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid
CID 79006992
methyl (2S)-3,3,3-trifluoro-2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 56845696
2,2,2-trifluoro-N-[1-[1-[(2,2,2-trifluoroacetyl)amino]ethylamino]ethyl]acetamide
CID 22561436
2,2,2-trifluoro-N-(1-sulfanylethyl)acetamide
CID 141004071
2-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid chloride
CID 86602100
2,2,2-trifluoro-N-(1-iodoethyl)acetamide
CID 22138228

Frequently Asked Questions

What is the IUPAC name of (2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoic acid?
The IUPAC name of (2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoic acid (CID 102004130) is (2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoic acid.
What is the SMILES notation for (2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoic acid?
The canonical SMILES for (2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoic acid is C=CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)O.
What is the InChIKey of (2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoic acid?
The InChIKey is QXUJGLUQHNTFCW-RXMQYKEDSA-N. The full InChI is InChI=1S/C9H12F3NO3/c1-4-8(2,3)5(6(14)15)13-7(16)9(10,11)12/h4-5H,1H2,2-3H3,(H,13,16)(H,14,15)/t5-/m1/s1.
What are the key properties of (2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoic acid?
(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoic acid has a molecular weight of 239.19 g/mol, XLogP of 1.33, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoic acid is sourced from PubChem (CID 102004130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).