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

C16H16F2N2O3 — CID 69073889

IUPAC(E)-3-[(2R,5S)-1-but-3-enoyl-5-(2,6-difluoro-3-pyridinyl)pyrrolidin-2-yl]prop-2-enoic acid
SMILESC=CCC(=O)N1[C@@H](/C=C/C(=O)O)CC[C@H]1c1ccc(F)nc1F
InChIInChI=1S/C16H16F2N2O3/c1-2-3-14(21)20-10(5-9-15(22)23)4-7-12(20)11-6-8-13(17)19-16(11)18/h2,5-6,8-10,12H,1,3-4,7H2,(H,22,23)/b9-5+/t10-,12+/m1/s1
InChIKeyDNIOTQHAWXYQBN-PBTAIMTRSA-N
MW322.31 g/mol
LogP2.61
Rot. Bonds5

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

(E)-3-[(2R,5S)-1-but-3-enoyl-5-(2,6-difluoro-3-pyridinyl)pyrrolidin-2-yl]prop-2-enoic acid (PubChem CID 69073889) has the molecular formula C16H16F2N2O3 and a molecular weight of 322.31 g/mol. Its IUPAC name is (E)-3-[(2R,5S)-1-but-3-enoyl-5-(2,6-difluoro-3-pyridinyl)pyrrolidin-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[(2R,5S)-1-but-3-enoyl-5-(2,6-difluoro-3-pyridinyl)pyrrolidin-2-yl]prop-2-enoic acid
PubChem CID69073889
Molecular FormulaC16H16F2N2O3
Molecular Weight322.31 g/mol
Exact Mass322.11
IUPAC Name(E)-3-[(2R,5S)-1-but-3-enoyl-5-(2,6-difluoro-3-pyridinyl)pyrrolidin-2-yl]prop-2-enoic acid
SMILESC=CCC(=O)N1[C@@H](/C=C/C(=O)O)CC[C@H]1c1ccc(F)nc1F
InChIInChI=1S/C16H16F2N2O3/c1-2-3-14(21)20-10(5-9-15(22)23)4-7-12(20)11-6-8-13(17)19-16(11)18/h2,5-6,8-10,12H,1,3-4,7H2,(H,22,23)/b9-5+/t10-,12+/m1/s1
InChIKeyDNIOTQHAWXYQBN-PBTAIMTRSA-N
XLogP2.61
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.31
LogP ≤ 52.61
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]prop-2-enoic acid?
The IUPAC name of (E)-3-[(2R,5S)-1-but-3-enoyl-5-(2,6-difluoro-3-pyridinyl)pyrrolidin-2-yl]prop-2-enoic acid (CID 69073889) is (E)-3-[(2R,5S)-1-but-3-enoyl-5-(2,6-difluoro-3-pyridinyl)pyrrolidin-2-yl]prop-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]prop-2-enoic acid?
The canonical SMILES for (E)-3-[(2R,5S)-1-but-3-enoyl-5-(2,6-difluoro-3-pyridinyl)pyrrolidin-2-yl]prop-2-enoic acid is C=CCC(=O)N1[C@@H](/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]prop-2-enoic acid?
The InChIKey is DNIOTQHAWXYQBN-PBTAIMTRSA-N. The full InChI is InChI=1S/C16H16F2N2O3/c1-2-3-14(21)20-10(5-9-15(22)23)4-7-12(20)11-6-8-13(17)19-16(11)18/h2,5-6,8-10,12H,1,3-4,7H2,(H,22,23)/b9-5+/t10-,12+/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]prop-2-enoic acid?
(E)-3-[(2R,5S)-1-but-3-enoyl-5-(2,6-difluoro-3-pyridinyl)pyrrolidin-2-yl]prop-2-enoic acid has a molecular weight of 322.31 g/mol, XLogP of 2.61, 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]prop-2-enoic acid is sourced from PubChem (CID 69073889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).