2-[(2R)-1-[(E)-4-(4-fluorophenyl)but-3-enoyl]pyrrolidin-2-yl]acetic acid

C16H18FNO3 — CID 129468782

IUPAC2-[(2R)-1-[(E)-4-(4-fluorophenyl)but-3-enoyl]pyrrolidin-2-yl]acetic acid
SMILESO=C(O)C[C@H]1CCCN1C(=O)C/C=C/c1ccc(F)cc1
InChIInChI=1S/C16H18FNO3/c17-13-8-6-12(7-9-13)3-1-5-15(19)18-10-2-4-14(18)11-16(20)21/h1,3,6-9,14H,2,4-5,10-11H2,(H,20,21)/b3-1+/t14-/m1/s1
InChIKeyPJNXQVPQTAKKPZ-XYHHVPKHSA-N
MW291.32 g/mol
LogP2.69
Rot. Bonds5

About 2-[(2R)-1-[(E)-4-(4-fluorophenyl)but-3-enoyl]pyrrolidin-2-yl]acetic acid

2-[(2R)-1-[(E)-4-(4-fluorophenyl)but-3-enoyl]pyrrolidin-2-yl]acetic acid (PubChem CID 129468782) has the molecular formula C16H18FNO3 and a molecular weight of 291.32 g/mol. Its IUPAC name is 2-[(2R)-1-[(E)-4-(4-fluorophenyl)but-3-enoyl]pyrrolidin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2R)-1-[(E)-4-(4-fluorophenyl)but-3-enoyl]pyrrolidin-2-yl]acetic acid
PubChem CID129468782
Molecular FormulaC16H18FNO3
Molecular Weight291.32 g/mol
Exact Mass291.13
IUPAC Name2-[(2R)-1-[(E)-4-(4-fluorophenyl)but-3-enoyl]pyrrolidin-2-yl]acetic acid
SMILESO=C(O)C[C@H]1CCCN1C(=O)C/C=C/c1ccc(F)cc1
InChIInChI=1S/C16H18FNO3/c17-13-8-6-12(7-9-13)3-1-5-15(19)18-10-2-4-14(18)11-16(20)21/h1,3,6-9,14H,2,4-5,10-11H2,(H,20,21)/b3-1+/t14-/m1/s1
InChIKeyPJNXQVPQTAKKPZ-XYHHVPKHSA-N
XLogP2.69
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.32
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[1-[3-(4-fluorophenyl)propanoyl]piperidin-2-yl]acetic acid
CID 61010514
(3S)-1-[(E)-4-(4-fluorophenyl)but-3-enoyl]piperidine-3-carboxylic acid
CID 119173682
2-[1-[2-(4-fluorophenoxy)acetyl]piperidin-2-yl]acetic acid
CID 61009964
2-[1-[3-(4-cyanophenyl)prop-2-enoyl]pyrrolidin-2-yl]acetic acid
CID 61371083
2-[1-(3,4-difluorobenzoyl)pyrrolidin-2-yl]acetic acid
CID 61370456
2-[1-(2-chloro-4-fluorobenzoyl)pyrrolidin-2-yl]acetic acid
CID 61371047
2-[1-(2-phenylsulfanylacetyl)pyrrolidin-2-yl]acetic acid
CID 61371865
2-[1-(2-anilinoacetyl)pyrrolidin-2-yl]acetic acid
CID 61372139
2-[1-(2-cyclopentylacetyl)pyrrolidin-2-yl]acetic acid
CID 61370257
1-[[1-[(Z)-4-(4-methylphenyl)but-3-enoyl]piperidin-2-yl]methyl]pyrrolidin-2-one
CID 132967914
2-[1-[(2,4-difluorophenyl)methylcarbamoyl]pyrrolidin-2-yl]acetic acid
CID 62227398
2-[1-(3-phenylsulfanylpropanoyl)pyrrolidin-2-yl]acetic acid
CID 61371271

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-1-[(E)-4-(4-fluorophenyl)but-3-enoyl]pyrrolidin-2-yl]acetic acid?
The IUPAC name of 2-[(2R)-1-[(E)-4-(4-fluorophenyl)but-3-enoyl]pyrrolidin-2-yl]acetic acid (CID 129468782) is 2-[(2R)-1-[(E)-4-(4-fluorophenyl)but-3-enoyl]pyrrolidin-2-yl]acetic acid.
What is the SMILES notation for 2-[(2R)-1-[(E)-4-(4-fluorophenyl)but-3-enoyl]pyrrolidin-2-yl]acetic acid?
The canonical SMILES for 2-[(2R)-1-[(E)-4-(4-fluorophenyl)but-3-enoyl]pyrrolidin-2-yl]acetic acid is O=C(O)C[C@H]1CCCN1C(=O)C/C=C/c1ccc(F)cc1.
What is the InChIKey of 2-[(2R)-1-[(E)-4-(4-fluorophenyl)but-3-enoyl]pyrrolidin-2-yl]acetic acid?
The InChIKey is PJNXQVPQTAKKPZ-XYHHVPKHSA-N. The full InChI is InChI=1S/C16H18FNO3/c17-13-8-6-12(7-9-13)3-1-5-15(19)18-10-2-4-14(18)11-16(20)21/h1,3,6-9,14H,2,4-5,10-11H2,(H,20,21)/b3-1+/t14-/m1/s1.
What are the key properties of 2-[(2R)-1-[(E)-4-(4-fluorophenyl)but-3-enoyl]pyrrolidin-2-yl]acetic acid?
2-[(2R)-1-[(E)-4-(4-fluorophenyl)but-3-enoyl]pyrrolidin-2-yl]acetic acid has a molecular weight of 291.32 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-1-[(E)-4-(4-fluorophenyl)but-3-enoyl]pyrrolidin-2-yl]acetic acid is sourced from PubChem (CID 129468782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).