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

C17H18F2N2O3 — CID 67461500

IUPACmethyl (E)-3-[(2R,5S)-1-but-3-enoyl-5-(2,6-difluoro-3-pyridinyl)pyrrolidin-2-yl]prop-2-enoate
SMILESC=CCC(=O)N1[C@@H](/C=C/C(=O)OC)CC[C@H]1c1ccc(F)nc1F
InChIInChI=1S/C17H18F2N2O3/c1-3-4-15(22)21-11(6-10-16(23)24-2)5-8-13(21)12-7-9-14(18)20-17(12)19/h3,6-7,9-11,13H,1,4-5,8H2,2H3/b10-6+/t11-,13+/m1/s1
InChIKeyAJDNJZKSXRIIBO-RSTGABKKSA-N
MW336.34 g/mol
LogP2.70
Rot. Bonds5

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

methyl (E)-3-[(2R,5S)-1-but-3-enoyl-5-(2,6-difluoro-3-pyridinyl)pyrrolidin-2-yl]prop-2-enoate (PubChem CID 67461500) has the molecular formula C17H18F2N2O3 and a molecular weight of 336.34 g/mol. Its IUPAC name is methyl (E)-3-[(2R,5S)-1-but-3-enoyl-5-(2,6-difluoro-3-pyridinyl)pyrrolidin-2-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[(2R,5S)-1-but-3-enoyl-5-(2,6-difluoro-3-pyridinyl)pyrrolidin-2-yl]prop-2-enoate
PubChem CID67461500
Molecular FormulaC17H18F2N2O3
Molecular Weight336.34 g/mol
Exact Mass336.13
IUPAC Namemethyl (E)-3-[(2R,5S)-1-but-3-enoyl-5-(2,6-difluoro-3-pyridinyl)pyrrolidin-2-yl]prop-2-enoate
SMILESC=CCC(=O)N1[C@@H](/C=C/C(=O)OC)CC[C@H]1c1ccc(F)nc1F
InChIInChI=1S/C17H18F2N2O3/c1-3-4-15(22)21-11(6-10-16(23)24-2)5-8-13(21)12-7-9-14(18)20-17(12)19/h3,6-7,9-11,13H,1,4-5,8H2,2H3/b10-6+/t11-,13+/m1/s1
InChIKeyAJDNJZKSXRIIBO-RSTGABKKSA-N
XLogP2.70
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.34
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 methyl (E)-3-[(2R,5S)-1-but-3-enoyl-5-(2,6-difluoro-3-pyridinyl)pyrrolidin-2-yl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[(2R,5S)-1-but-3-enoyl-5-(2,6-difluoro-3-pyridinyl)pyrrolidin-2-yl]prop-2-enoate (CID 67461500) is methyl (E)-3-[(2R,5S)-1-but-3-enoyl-5-(2,6-difluoro-3-pyridinyl)pyrrolidin-2-yl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[(2R,5S)-1-but-3-enoyl-5-(2,6-difluoro-3-pyridinyl)pyrrolidin-2-yl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[(2R,5S)-1-but-3-enoyl-5-(2,6-difluoro-3-pyridinyl)pyrrolidin-2-yl]prop-2-enoate is C=CCC(=O)N1[C@@H](/C=C/C(=O)OC)CC[C@H]1c1ccc(F)nc1F.
What is the InChIKey of methyl (E)-3-[(2R,5S)-1-but-3-enoyl-5-(2,6-difluoro-3-pyridinyl)pyrrolidin-2-yl]prop-2-enoate?
The InChIKey is AJDNJZKSXRIIBO-RSTGABKKSA-N. The full InChI is InChI=1S/C17H18F2N2O3/c1-3-4-15(22)21-11(6-10-16(23)24-2)5-8-13(21)12-7-9-14(18)20-17(12)19/h3,6-7,9-11,13H,1,4-5,8H2,2H3/b10-6+/t11-,13+/m1/s1.
What are the key properties of methyl (E)-3-[(2R,5S)-1-but-3-enoyl-5-(2,6-difluoro-3-pyridinyl)pyrrolidin-2-yl]prop-2-enoate?
methyl (E)-3-[(2R,5S)-1-but-3-enoyl-5-(2,6-difluoro-3-pyridinyl)pyrrolidin-2-yl]prop-2-enoate has a molecular weight of 336.34 g/mol, XLogP of 2.70, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[(2R,5S)-1-but-3-enoyl-5-(2,6-difluoro-3-pyridinyl)pyrrolidin-2-yl]prop-2-enoate is sourced from PubChem (CID 67461500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).