(2S)-1-[(Z)-2-acetamido-3-(4-fluorophenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid

C16H17FN2O4 — CID 7438700

IUPAC(2S)-1-[(Z)-2-acetamido-3-(4-fluorophenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid
SMILESCC(=O)N/C(=C\c1ccc(F)cc1)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C16H17FN2O4/c1-10(20)18-13(9-11-4-6-12(17)7-5-11)15(21)19-8-2-3-14(19)16(22)23/h4-7,9,14H,2-3,8H2,1H3,(H,18,20)(H,22,23)/b13-9-/t14-/m0/s1
InChIKeyCYZKEQKTXMICME-XXYUJHKVSA-N
MW320.32 g/mol
LogP1.38
Rot. Bonds4

About (2S)-1-[(Z)-2-acetamido-3-(4-fluorophenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(Z)-2-acetamido-3-(4-fluorophenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid (PubChem CID 7438700) has the molecular formula C16H17FN2O4 and a molecular weight of 320.32 g/mol. Its IUPAC name is (2S)-1-[(Z)-2-acetamido-3-(4-fluorophenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(Z)-2-acetamido-3-(4-fluorophenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid
PubChem CID7438700
Molecular FormulaC16H17FN2O4
Molecular Weight320.32 g/mol
Exact Mass320.12
IUPAC Name(2S)-1-[(Z)-2-acetamido-3-(4-fluorophenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid
SMILESCC(=O)N/C(=C\c1ccc(F)cc1)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C16H17FN2O4/c1-10(20)18-13(9-11-4-6-12(17)7-5-11)15(21)19-8-2-3-14(19)16(22)23/h4-7,9,14H,2-3,8H2,1H3,(H,18,20)(H,22,23)/b13-9-/t14-/m0/s1
InChIKeyCYZKEQKTXMICME-XXYUJHKVSA-N
XLogP1.38
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.32
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-1-[(Z)-2-acetamido-3-phenylprop-2-enoyl]pyrrolidine-2-carboxylic acid
CID 27514994
(E)-2-acetamido-3-(4-fluorophenyl)prop-2-enoic acid
CID 5399285
3-(4-fluorophenyl)-2-methyl-1-[2-(morpholine-4-carbonyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 71862195
1-[2-(4-fluorophenyl)acetyl]pyrrolidine-2-carboxylic acid
CID 16796004
(2R)-1-[1-(4-fluorophenyl)cyclopropanecarbonyl]pyrrolidine-2-carboxylic acid
CID 78922091
1-[(Z)-3-(4-fluorophenyl)-2-methylprop-2-enoyl]piperidine-3-carboxylic acid
CID 86782489
(2R)-1-[(4-fluorophenyl)methyl-methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 78922881
1-[(4-fluorophenyl)methyl-methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 61413418
(2S)-1-[(3R)-3-(4-fluorophenyl)sulfonylbutanoyl]pyrrolidine-2-carboxylic acid
CID 129466486
(2R)-1-[2-(2,5-difluorophenyl)acetyl]pyrrolidine-2-carboxylic acid
CID 96667389
1-[(E)-3-(4-fluorophenyl)prop-2-enyl]pyrrolidine-2-carboxylic acid
CID 122036670
(2S)-1-[1-(4-fluorophenyl)cyclopropanecarbonyl]piperidine-2-carboxylic acid
CID 66264111

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(Z)-2-acetamido-3-(4-fluorophenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(Z)-2-acetamido-3-(4-fluorophenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid (CID 7438700) is (2S)-1-[(Z)-2-acetamido-3-(4-fluorophenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(Z)-2-acetamido-3-(4-fluorophenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(Z)-2-acetamido-3-(4-fluorophenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid is CC(=O)N/C(=C\c1ccc(F)cc1)C(=O)N1CCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[(Z)-2-acetamido-3-(4-fluorophenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is CYZKEQKTXMICME-XXYUJHKVSA-N. The full InChI is InChI=1S/C16H17FN2O4/c1-10(20)18-13(9-11-4-6-12(17)7-5-11)15(21)19-8-2-3-14(19)16(22)23/h4-7,9,14H,2-3,8H2,1H3,(H,18,20)(H,22,23)/b13-9-/t14-/m0/s1.
What are the key properties of (2S)-1-[(Z)-2-acetamido-3-(4-fluorophenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[(Z)-2-acetamido-3-(4-fluorophenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 320.32 g/mol, XLogP of 1.38, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(Z)-2-acetamido-3-(4-fluorophenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 7438700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).