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

C13H13F2NO2 — CID 68907115

IUPAC3-[(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)/t9-,12+/m0/s1
InChIKeyVYLZWYFZGGQEIJ-JOYOIKCWSA-N
MW253.25 g/mol
LogP2.40
Rot. Bonds3

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

3-[(2S,5R)-5-(3,4-difluorophenyl)pyrrolidin-2-yl]prop-2-enoic acid (PubChem CID 68907115) has the molecular formula C13H13F2NO2 and a molecular weight of 253.25 g/mol. Its IUPAC name is 3-[(2S,5R)-5-(3,4-difluorophenyl)pyrrolidin-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[(2S,5R)-5-(3,4-difluorophenyl)pyrrolidin-2-yl]prop-2-enoic acid
PubChem CID68907115
Molecular FormulaC13H13F2NO2
Molecular Weight253.25 g/mol
Exact Mass253.09
IUPAC Name3-[(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)/t9-,12+/m0/s1
InChIKeyVYLZWYFZGGQEIJ-JOYOIKCWSA-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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Related Compounds

(2E)-4-(benzylamino)-4-oxobut-2-enoic acid
CID 716464
N-Benzylmaleamic acid
CID 1549764
(E)-but-2-enedioic acid;N-[(2,4-difluorophenyl)methyl]-N-(2-methylpropyl)piperidin-4-amine
CID 44411490
4-(Benzylamino)-4-oxoisocrotonic acid
CID 85827
4-Oxo-4-[(1-phenylethyl)amino]-2-butenoic acid
CID 5716390
Propenoic acid, 3-((alpha-methyl-m-trifluoromethylphenethyl)carbamoyl)-
CID 6447335
4-Oxo-4-[(1-phenylethyl)amino]but-2-enoic acid
CID 289080
(E)-3-[2-(4-Fluoro-phenyl)-ethylcarbamoyl]-acrylic acid
CID 11736527
N-benzylprop-2-en-1-amine;2,2,2-trifluoroacetic acid
CID 145948158
(E)-4-((4-Fluorobenzyl)amino)-4-oxobut-2-enoic acid
CID 711811
(2Z)-4-oxo-4-[(1-phenylethyl)amino]but-2-enoic acid
CID 5369896
4-[(4-Fluorophenyl)methylamino]-4-oxobut-2-enoic acid
CID 711810

Frequently Asked Questions

What is the IUPAC name of 3-[(2S,5R)-5-(3,4-difluorophenyl)pyrrolidin-2-yl]prop-2-enoic acid?
The IUPAC name of 3-[(2S,5R)-5-(3,4-difluorophenyl)pyrrolidin-2-yl]prop-2-enoic acid (CID 68907115) is 3-[(2S,5R)-5-(3,4-difluorophenyl)pyrrolidin-2-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[(2S,5R)-5-(3,4-difluorophenyl)pyrrolidin-2-yl]prop-2-enoic acid?
The canonical SMILES for 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 3-[(2S,5R)-5-(3,4-difluorophenyl)pyrrolidin-2-yl]prop-2-enoic acid?
The InChIKey is VYLZWYFZGGQEIJ-JOYOIKCWSA-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)/t9-,12+/m0/s1.
What are the key properties of 3-[(2S,5R)-5-(3,4-difluorophenyl)pyrrolidin-2-yl]prop-2-enoic acid?
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 3-[(2S,5R)-5-(3,4-difluorophenyl)pyrrolidin-2-yl]prop-2-enoic acid is sourced from PubChem (CID 68907115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).