(E)-3-[(2R,5S)-1-but-3-enoyl-5-(3,4-difluorophenyl)pyrrolidin-2-yl]prop-2-enoic acid

C17H17F2NO3 — CID 68907160

IUPAC(E)-3-[(2R,5S)-1-but-3-enoyl-5-(3,4-difluorophenyl)pyrrolidin-2-yl]prop-2-enoic acid
SMILESC=CCC(=O)N1[C@@H](/C=C/C(=O)O)CC[C@H]1c1ccc(F)c(F)c1
InChIInChI=1S/C17H17F2NO3/c1-2-3-16(21)20-12(6-9-17(22)23)5-8-15(20)11-4-7-13(18)14(19)10-11/h2,4,6-7,9-10,12,15H,1,3,5,8H2,(H,22,23)/b9-6+/t12-,15+/m1/s1
InChIKeyYHANJGANPRGIDP-FJUBQESYSA-N
MW321.32 g/mol
LogP3.21
Rot. Bonds5

About (E)-3-[(2R,5S)-1-but-3-enoyl-5-(3,4-difluorophenyl)pyrrolidin-2-yl]prop-2-enoic acid

(E)-3-[(2R,5S)-1-but-3-enoyl-5-(3,4-difluorophenyl)pyrrolidin-2-yl]prop-2-enoic acid (PubChem CID 68907160) has the molecular formula C17H17F2NO3 and a molecular weight of 321.32 g/mol. Its IUPAC name is (E)-3-[(2R,5S)-1-but-3-enoyl-5-(3,4-difluorophenyl)pyrrolidin-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[(2R,5S)-1-but-3-enoyl-5-(3,4-difluorophenyl)pyrrolidin-2-yl]prop-2-enoic acid
PubChem CID68907160
Molecular FormulaC17H17F2NO3
Molecular Weight321.32 g/mol
Exact Mass321.12
IUPAC Name(E)-3-[(2R,5S)-1-but-3-enoyl-5-(3,4-difluorophenyl)pyrrolidin-2-yl]prop-2-enoic acid
SMILESC=CCC(=O)N1[C@@H](/C=C/C(=O)O)CC[C@H]1c1ccc(F)c(F)c1
InChIInChI=1S/C17H17F2NO3/c1-2-3-16(21)20-12(6-9-17(22)23)5-8-15(20)11-4-7-13(18)14(19)10-11/h2,4,6-7,9-10,12,15H,1,3,5,8H2,(H,22,23)/b9-6+/t12-,15+/m1/s1
InChIKeyYHANJGANPRGIDP-FJUBQESYSA-N
XLogP3.21
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.32
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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-(3,4-difluorophenyl)pyrrolidin-2-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[(2R,5S)-1-but-3-enoyl-5-(3,4-difluorophenyl)pyrrolidin-2-yl]prop-2-enoic acid (CID 68907160) is (E)-3-[(2R,5S)-1-but-3-enoyl-5-(3,4-difluorophenyl)pyrrolidin-2-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[(2R,5S)-1-but-3-enoyl-5-(3,4-difluorophenyl)pyrrolidin-2-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[(2R,5S)-1-but-3-enoyl-5-(3,4-difluorophenyl)pyrrolidin-2-yl]prop-2-enoic acid is C=CCC(=O)N1[C@@H](/C=C/C(=O)O)CC[C@H]1c1ccc(F)c(F)c1.
What is the InChIKey of (E)-3-[(2R,5S)-1-but-3-enoyl-5-(3,4-difluorophenyl)pyrrolidin-2-yl]prop-2-enoic acid?
The InChIKey is YHANJGANPRGIDP-FJUBQESYSA-N. The full InChI is InChI=1S/C17H17F2NO3/c1-2-3-16(21)20-12(6-9-17(22)23)5-8-15(20)11-4-7-13(18)14(19)10-11/h2,4,6-7,9-10,12,15H,1,3,5,8H2,(H,22,23)/b9-6+/t12-,15+/m1/s1.
What are the key properties of (E)-3-[(2R,5S)-1-but-3-enoyl-5-(3,4-difluorophenyl)pyrrolidin-2-yl]prop-2-enoic acid?
(E)-3-[(2R,5S)-1-but-3-enoyl-5-(3,4-difluorophenyl)pyrrolidin-2-yl]prop-2-enoic acid has a molecular weight of 321.32 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[(2R,5S)-1-but-3-enoyl-5-(3,4-difluorophenyl)pyrrolidin-2-yl]prop-2-enoic acid is sourced from PubChem (CID 68907160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).