(2S)-2-[[[(3R)-1-[(E)-3-(azetidin-3-yl)prop-2-enoyl]piperidine-3-carbonyl]amino]methyl]but-3-ynoic acid;2,2,2-trifluoroacetic acid

C19H24F3N3O6 — CID 18738212

IUPAC(2S)-2-[[[(3R)-1-[(E)-3-(azetidin-3-yl)prop-2-enoyl]piperidine-3-carbonyl]amino]methyl]but-3-ynoic acid;2,2,2-trifluoroacetic acid
SMILESC#C[C@@H](CNC(=O)[C@@H]1CCCN(C(=O)/C=C/C2CNC2)C1)C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C17H23N3O4.C2HF3O2/c1-2-13(17(23)24)10-19-16(22)14-4-3-7-20(11-14)15(21)6-5-12-8-18-9-12;3-2(4,5)1(6)7/h1,5-6,12-14,18H,3-4,7-11H2,(H,19,22)(H,23,24);(H,6,7)/b6-5+;/t13-,14+;/m0./s1
InChIKeyIXFUMXIWPPTQSI-QETWXVPPSA-N
MW447.41 g/mol
LogP0.08
Rot. Bonds6

About (2S)-2-[[[(3R)-1-[(E)-3-(azetidin-3-yl)prop-2-enoyl]piperidine-3-carbonyl]amino]methyl]but-3-ynoic acid;2,2,2-trifluoroacetic acid

(2S)-2-[[[(3R)-1-[(E)-3-(azetidin-3-yl)prop-2-enoyl]piperidine-3-carbonyl]amino]methyl]but-3-ynoic acid;2,2,2-trifluoroacetic acid (PubChem CID 18738212) has the molecular formula C19H24F3N3O6 and a molecular weight of 447.41 g/mol. Its IUPAC name is (2S)-2-[[[(3R)-1-[(E)-3-(azetidin-3-yl)prop-2-enoyl]piperidine-3-carbonyl]amino]methyl]but-3-ynoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-2-[[[(3R)-1-[(E)-3-(azetidin-3-yl)prop-2-enoyl]piperidine-3-carbonyl]amino]methyl]but-3-ynoic acid;2,2,2-trifluoroacetic acid
PubChem CID18738212
Molecular FormulaC19H24F3N3O6
Molecular Weight447.41 g/mol
Exact Mass447.16
IUPAC Name(2S)-2-[[[(3R)-1-[(E)-3-(azetidin-3-yl)prop-2-enoyl]piperidine-3-carbonyl]amino]methyl]but-3-ynoic acid;2,2,2-trifluoroacetic acid
SMILESC#C[C@@H](CNC(=O)[C@@H]1CCCN(C(=O)/C=C/C2CNC2)C1)C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C17H23N3O4.C2HF3O2/c1-2-13(17(23)24)10-19-16(22)14-4-3-7-20(11-14)15(21)6-5-12-8-18-9-12;3-2(4,5)1(6)7/h1,5-6,12-14,18H,3-4,7-11H2,(H,19,22)(H,23,24);(H,6,7)/b6-5+;/t13-,14+;/m0./s1
InChIKeyIXFUMXIWPPTQSI-QETWXVPPSA-N
XLogP0.08
TPSA136.04 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.41
LogP ≤ 50.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (2S)-2-[[[(3R)-1-[(E)-3-(azetidin-3-yl)prop-2-enoyl]piperidine-3-carbonyl]amino]methyl]but-3-ynoic acid;2,2,2-trifluoroacetic acid with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-[[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]methyl]but-3-ynoic acid
CID 18734728
(3S)-3-[[(3R)-1-[(Z)-3-piperidin-4-ylprop-2-enoyl]piperidine-3-carbonyl]amino]pent-4-ynoic acid
CID 86758041
tert-butyl 4-[(E)-3-oxo-3-[(3R)-3-[[(2S)-2-pentoxycarbonylbut-3-ynyl]carbamoyl]piperidin-1-yl]prop-1-enyl]piperidine-1-carboxylate
CID 18738194
3-[[(3R)-1-[(E)-3-piperidin-4-ylprop-2-enoyl]piperidine-3-carbonyl]amino]propanoyloxymethyl 2,2-dimethylpropanoate;2,2,2-trifluoroacetic acid
CID 70111531
3-[[(3R)-1-[(E)-3-piperidin-4-ylprop-2-enoyl]piperidine-3-carbonyl]amino]propanoic acid
CID 70092913
2-(hydroxymethyl)-3-[[(3R)-1-[(E)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]prop-2-enoyl]piperidine-3-carbonyl]amino]propanoic acid
CID 70092803
(2S)-2-[[[(3R)-1-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]propanoyl]piperidine-3-carbonyl]amino]methyl]but-3-ynoic acid
CID 18738172
methyl (E)-4-oxo-4-[3-(2,2,2-trifluoroethylcarbamoyl)piperidin-1-yl]but-2-enoate
CID 146099473
3-cyclopropyl-3-[[(3R)-1-[(E)-3-piperidin-4-ylprop-2-enoyl]piperidine-3-carbonyl]amino]propanoic acid
CID 70090813
tert-butyl 4-[(E)-3-[(3R)-3-[[3-ethoxy-2-(hydroxymethyl)-3-oxopropyl]carbamoyl]piperidin-1-yl]-3-oxoprop-1-enyl]piperidine-1-carboxylate
CID 70094884
4-[[(3R)-1-[(E)-3-piperidin-4-ylprop-2-enoyl]piperidine-3-carbonyl]amino]benzoic acid;hydrochloride
CID 70094187
(3R)-3-[[(3R)-1-(2-piperidin-4-yloxyacetyl)piperidine-3-carbonyl]amino]pent-4-ynoic acid;2,2,2-trifluoroacetic acid
CID 158623549

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[[(3R)-1-[(E)-3-(azetidin-3-yl)prop-2-enoyl]piperidine-3-carbonyl]amino]methyl]but-3-ynoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-2-[[[(3R)-1-[(E)-3-(azetidin-3-yl)prop-2-enoyl]piperidine-3-carbonyl]amino]methyl]but-3-ynoic acid;2,2,2-trifluoroacetic acid (CID 18738212) is (2S)-2-[[[(3R)-1-[(E)-3-(azetidin-3-yl)prop-2-enoyl]piperidine-3-carbonyl]amino]methyl]but-3-ynoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-2-[[[(3R)-1-[(E)-3-(azetidin-3-yl)prop-2-enoyl]piperidine-3-carbonyl]amino]methyl]but-3-ynoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-2-[[[(3R)-1-[(E)-3-(azetidin-3-yl)prop-2-enoyl]piperidine-3-carbonyl]amino]methyl]but-3-ynoic acid;2,2,2-trifluoroacetic acid is C#C[C@@H](CNC(=O)[C@@H]1CCCN(C(=O)/C=C/C2CNC2)C1)C(=O)O.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-2-[[[(3R)-1-[(E)-3-(azetidin-3-yl)prop-2-enoyl]piperidine-3-carbonyl]amino]methyl]but-3-ynoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is IXFUMXIWPPTQSI-QETWXVPPSA-N. The full InChI is InChI=1S/C17H23N3O4.C2HF3O2/c1-2-13(17(23)24)10-19-16(22)14-4-3-7-20(11-14)15(21)6-5-12-8-18-9-12;3-2(4,5)1(6)7/h1,5-6,12-14,18H,3-4,7-11H2,(H,19,22)(H,23,24);(H,6,7)/b6-5+;/t13-,14+;/m0./s1.
What are the key properties of (2S)-2-[[[(3R)-1-[(E)-3-(azetidin-3-yl)prop-2-enoyl]piperidine-3-carbonyl]amino]methyl]but-3-ynoic acid;2,2,2-trifluoroacetic acid?
(2S)-2-[[[(3R)-1-[(E)-3-(azetidin-3-yl)prop-2-enoyl]piperidine-3-carbonyl]amino]methyl]but-3-ynoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 447.41 g/mol, XLogP of 0.08, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[[(3R)-1-[(E)-3-(azetidin-3-yl)prop-2-enoyl]piperidine-3-carbonyl]amino]methyl]but-3-ynoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 18738212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).