1-[(E)-4,4-difluoro-3-methylpent-2-enoyl]pyrrolidine-2-carboxylic acid

C11H15F2NO3 — CID 162545476

IUPAC1-[(E)-4,4-difluoro-3-methylpent-2-enoyl]pyrrolidine-2-carboxylic acid
SMILESC/C(=C\C(=O)N1CCCC1C(=O)O)C(C)(F)F
InChIInChI=1S/C11H15F2NO3/c1-7(11(2,12)13)6-9(15)14-5-3-4-8(14)10(16)17/h6,8H,3-5H2,1-2H3,(H,16,17)/b7-6+
InChIKeyYUOVVTCCPIRSAE-VOTSOKGWSA-N
MW247.24 g/mol
LogP1.66
Rot. Bonds3

About 1-[(E)-4,4-difluoro-3-methylpent-2-enoyl]pyrrolidine-2-carboxylic acid

1-[(E)-4,4-difluoro-3-methylpent-2-enoyl]pyrrolidine-2-carboxylic acid (PubChem CID 162545476) has the molecular formula C11H15F2NO3 and a molecular weight of 247.24 g/mol. Its IUPAC name is 1-[(E)-4,4-difluoro-3-methylpent-2-enoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(E)-4,4-difluoro-3-methylpent-2-enoyl]pyrrolidine-2-carboxylic acid
PubChem CID162545476
Molecular FormulaC11H15F2NO3
Molecular Weight247.24 g/mol
Exact Mass247.10
IUPAC Name1-[(E)-4,4-difluoro-3-methylpent-2-enoyl]pyrrolidine-2-carboxylic acid
SMILESC/C(=C\C(=O)N1CCCC1C(=O)O)C(C)(F)F
InChIInChI=1S/C11H15F2NO3/c1-7(11(2,12)13)6-9(15)14-5-3-4-8(14)10(16)17/h6,8H,3-5H2,1-2H3,(H,16,17)/b7-6+
InChIKeyYUOVVTCCPIRSAE-VOTSOKGWSA-N
XLogP1.66
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.24
LogP ≤ 51.66
H-Bond Donors ≤ 51
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 1-[(E)-4,4-difluoro-3-methylpent-2-enoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[(E)-4,4-difluoro-3-methylpent-2-enoyl]pyrrolidine-2-carboxylic acid (CID 162545476) is 1-[(E)-4,4-difluoro-3-methylpent-2-enoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[(E)-4,4-difluoro-3-methylpent-2-enoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[(E)-4,4-difluoro-3-methylpent-2-enoyl]pyrrolidine-2-carboxylic acid is C/C(=C\C(=O)N1CCCC1C(=O)O)C(C)(F)F.
What is the InChIKey of 1-[(E)-4,4-difluoro-3-methylpent-2-enoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is YUOVVTCCPIRSAE-VOTSOKGWSA-N. The full InChI is InChI=1S/C11H15F2NO3/c1-7(11(2,12)13)6-9(15)14-5-3-4-8(14)10(16)17/h6,8H,3-5H2,1-2H3,(H,16,17)/b7-6+.
What are the key properties of 1-[(E)-4,4-difluoro-3-methylpent-2-enoyl]pyrrolidine-2-carboxylic acid?
1-[(E)-4,4-difluoro-3-methylpent-2-enoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 247.24 g/mol, XLogP of 1.66, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-4,4-difluoro-3-methylpent-2-enoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 162545476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).