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

C13H13F2NO2 — CID 68907112

IUPAC(E)-3-[(2S,5R)-5-(3,4-difluorophenyl)pyrrolidin-2-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/[C@@H]1CC[C@H](c2ccc(F)c(F)c2)N1
InChIInChI=1S/C13H13F2NO2/c14-10-4-1-8(7-11(10)15)12-5-2-9(16-12)3-6-13(17)18/h1,3-4,6-7,9,12,16H,2,5H2,(H,17,18)/b6-3+/t9-,12+/m0/s1
InChIKeyVYLZWYFZGGQEIJ-QLMLKZRPSA-N
MW253.25 g/mol
LogP2.40
Rot. Bonds3

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

(E)-3-[(2S,5R)-5-(3,4-difluorophenyl)pyrrolidin-2-yl]prop-2-enoic acid (PubChem CID 68907112) has the molecular formula C13H13F2NO2 and a molecular weight of 253.25 g/mol. Its IUPAC name is (E)-3-[(2S,5R)-5-(3,4-difluorophenyl)pyrrolidin-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[(2S,5R)-5-(3,4-difluorophenyl)pyrrolidin-2-yl]prop-2-enoic acid
PubChem CID68907112
Molecular FormulaC13H13F2NO2
Molecular Weight253.25 g/mol
Exact Mass253.09
IUPAC Name(E)-3-[(2S,5R)-5-(3,4-difluorophenyl)pyrrolidin-2-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/[C@@H]1CC[C@H](c2ccc(F)c(F)c2)N1
InChIInChI=1S/C13H13F2NO2/c14-10-4-1-8(7-11(10)15)12-5-2-9(16-12)3-6-13(17)18/h1,3-4,6-7,9,12,16H,2,5H2,(H,17,18)/b6-3+/t9-,12+/m0/s1
InChIKeyVYLZWYFZGGQEIJ-QLMLKZRPSA-N
XLogP2.40
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.25
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[(2S,5R)-5-(3,4-difluorophenyl)pyrrolidin-2-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[(2S,5R)-5-(3,4-difluorophenyl)pyrrolidin-2-yl]prop-2-enoic acid (CID 68907112) is (E)-3-[(2S,5R)-5-(3,4-difluorophenyl)pyrrolidin-2-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[(2S,5R)-5-(3,4-difluorophenyl)pyrrolidin-2-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[(2S,5R)-5-(3,4-difluorophenyl)pyrrolidin-2-yl]prop-2-enoic acid is O=C(O)/C=C/[C@@H]1CC[C@H](c2ccc(F)c(F)c2)N1.
What is the InChIKey of (E)-3-[(2S,5R)-5-(3,4-difluorophenyl)pyrrolidin-2-yl]prop-2-enoic acid?
The InChIKey is VYLZWYFZGGQEIJ-QLMLKZRPSA-N. The full InChI is InChI=1S/C13H13F2NO2/c14-10-4-1-8(7-11(10)15)12-5-2-9(16-12)3-6-13(17)18/h1,3-4,6-7,9,12,16H,2,5H2,(H,17,18)/b6-3+/t9-,12+/m0/s1.
What are the key properties of (E)-3-[(2S,5R)-5-(3,4-difluorophenyl)pyrrolidin-2-yl]prop-2-enoic acid?
(E)-3-[(2S,5R)-5-(3,4-difluorophenyl)pyrrolidin-2-yl]prop-2-enoic acid has a molecular weight of 253.25 g/mol, XLogP of 2.40, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[(2S,5R)-5-(3,4-difluorophenyl)pyrrolidin-2-yl]prop-2-enoic acid is sourced from PubChem (CID 68907112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).