(E)-3-[(2R,5S)-1-but-3-enoyl-5-(2,6-difluoro-3-pyridinyl)pyrrolidin-2-yl]-2-methylprop-2-enoic acid

C17H18F2N2O3 — CID 67461502

IUPAC(E)-3-[(2R,5S)-1-but-3-enoyl-5-(2,6-difluoro-3-pyridinyl)pyrrolidin-2-yl]-2-methylprop-2-enoic acid
SMILESC=CCC(=O)N1[C@@H](/C=C(\C)C(=O)O)CC[C@H]1c1ccc(F)nc1F
InChIInChI=1S/C17H18F2N2O3/c1-3-4-15(22)21-11(9-10(2)17(23)24)5-7-13(21)12-6-8-14(18)20-16(12)19/h3,6,8-9,11,13H,1,4-5,7H2,2H3,(H,23,24)/b10-9+/t11-,13+/m1/s1
InChIKeyRTPHSAJXIPLGMH-FCSPZMLESA-N
MW336.34 g/mol
LogP3.00
Rot. Bonds5

About (E)-3-[(2R,5S)-1-but-3-enoyl-5-(2,6-difluoro-3-pyridinyl)pyrrolidin-2-yl]-2-methylprop-2-enoic acid

(E)-3-[(2R,5S)-1-but-3-enoyl-5-(2,6-difluoro-3-pyridinyl)pyrrolidin-2-yl]-2-methylprop-2-enoic acid (PubChem CID 67461502) has the molecular formula C17H18F2N2O3 and a molecular weight of 336.34 g/mol. Its IUPAC name is (E)-3-[(2R,5S)-1-but-3-enoyl-5-(2,6-difluoro-3-pyridinyl)pyrrolidin-2-yl]-2-methylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[(2R,5S)-1-but-3-enoyl-5-(2,6-difluoro-3-pyridinyl)pyrrolidin-2-yl]-2-methylprop-2-enoic acid
PubChem CID67461502
Molecular FormulaC17H18F2N2O3
Molecular Weight336.34 g/mol
Exact Mass336.13
IUPAC Name(E)-3-[(2R,5S)-1-but-3-enoyl-5-(2,6-difluoro-3-pyridinyl)pyrrolidin-2-yl]-2-methylprop-2-enoic acid
SMILESC=CCC(=O)N1[C@@H](/C=C(\C)C(=O)O)CC[C@H]1c1ccc(F)nc1F
InChIInChI=1S/C17H18F2N2O3/c1-3-4-15(22)21-11(9-10(2)17(23)24)5-7-13(21)12-6-8-14(18)20-16(12)19/h3,6,8-9,11,13H,1,4-5,7H2,2H3,(H,23,24)/b10-9+/t11-,13+/m1/s1
InChIKeyRTPHSAJXIPLGMH-FCSPZMLESA-N
XLogP3.00
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.34
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[(2R,5S)-1-but-3-enoyl-5-(2,6-difluoro-3-pyridinyl)pyrrolidin-2-yl]-2-methylprop-2-enoic acid?
The IUPAC name of (E)-3-[(2R,5S)-1-but-3-enoyl-5-(2,6-difluoro-3-pyridinyl)pyrrolidin-2-yl]-2-methylprop-2-enoic acid (CID 67461502) is (E)-3-[(2R,5S)-1-but-3-enoyl-5-(2,6-difluoro-3-pyridinyl)pyrrolidin-2-yl]-2-methylprop-2-enoic acid.
What is the SMILES notation for (E)-3-[(2R,5S)-1-but-3-enoyl-5-(2,6-difluoro-3-pyridinyl)pyrrolidin-2-yl]-2-methylprop-2-enoic acid?
The canonical SMILES for (E)-3-[(2R,5S)-1-but-3-enoyl-5-(2,6-difluoro-3-pyridinyl)pyrrolidin-2-yl]-2-methylprop-2-enoic acid is C=CCC(=O)N1[C@@H](/C=C(\C)C(=O)O)CC[C@H]1c1ccc(F)nc1F.
What is the InChIKey of (E)-3-[(2R,5S)-1-but-3-enoyl-5-(2,6-difluoro-3-pyridinyl)pyrrolidin-2-yl]-2-methylprop-2-enoic acid?
The InChIKey is RTPHSAJXIPLGMH-FCSPZMLESA-N. The full InChI is InChI=1S/C17H18F2N2O3/c1-3-4-15(22)21-11(9-10(2)17(23)24)5-7-13(21)12-6-8-14(18)20-16(12)19/h3,6,8-9,11,13H,1,4-5,7H2,2H3,(H,23,24)/b10-9+/t11-,13+/m1/s1.
What are the key properties of (E)-3-[(2R,5S)-1-but-3-enoyl-5-(2,6-difluoro-3-pyridinyl)pyrrolidin-2-yl]-2-methylprop-2-enoic acid?
(E)-3-[(2R,5S)-1-but-3-enoyl-5-(2,6-difluoro-3-pyridinyl)pyrrolidin-2-yl]-2-methylprop-2-enoic acid has a molecular weight of 336.34 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[(2R,5S)-1-but-3-enoyl-5-(2,6-difluoro-3-pyridinyl)pyrrolidin-2-yl]-2-methylprop-2-enoic acid is sourced from PubChem (CID 67461502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).