(4R)-2-but-3-enyl-4-fluoropyrrolidine-1-carboxylic acid

C9H14FNO2 — CID 170357202

IUPAC(4R)-2-but-3-enyl-4-fluoropyrrolidine-1-carboxylic acid
SMILESC=CCCC1C[C@@H](F)CN1C(=O)O
InChIInChI=1S/C9H14FNO2/c1-2-3-4-8-5-7(10)6-11(8)9(12)13/h2,7-8H,1,3-6H2,(H,12,13)/t7-,8?/m1/s1
InChIKeyXVXKKNJRQUWZSU-GVHYBUMESA-N
MW187.21 g/mol
LogP2.04
Rot. Bonds3

About (4R)-2-but-3-enyl-4-fluoropyrrolidine-1-carboxylic acid

(4R)-2-but-3-enyl-4-fluoropyrrolidine-1-carboxylic acid (PubChem CID 170357202) has the molecular formula C9H14FNO2 and a molecular weight of 187.21 g/mol. Its IUPAC name is (4R)-2-but-3-enyl-4-fluoropyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(4R)-2-but-3-enyl-4-fluoropyrrolidine-1-carboxylic acid
PubChem CID170357202
Molecular FormulaC9H14FNO2
Molecular Weight187.21 g/mol
Exact Mass187.10
IUPAC Name(4R)-2-but-3-enyl-4-fluoropyrrolidine-1-carboxylic acid
SMILESC=CCCC1C[C@@H](F)CN1C(=O)O
InChIInChI=1S/C9H14FNO2/c1-2-3-4-8-5-7(10)6-11(8)9(12)13/h2,7-8H,1,3-6H2,(H,12,13)/t7-,8?/m1/s1
InChIKeyXVXKKNJRQUWZSU-GVHYBUMESA-N
XLogP2.04
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.21
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R)-2-but-3-enyl-4-fluoropyrrolidine-1-carboxylic acid?
The IUPAC name of (4R)-2-but-3-enyl-4-fluoropyrrolidine-1-carboxylic acid (CID 170357202) is (4R)-2-but-3-enyl-4-fluoropyrrolidine-1-carboxylic acid.
What is the SMILES notation for (4R)-2-but-3-enyl-4-fluoropyrrolidine-1-carboxylic acid?
The canonical SMILES for (4R)-2-but-3-enyl-4-fluoropyrrolidine-1-carboxylic acid is C=CCCC1C[C@@H](F)CN1C(=O)O.
What is the InChIKey of (4R)-2-but-3-enyl-4-fluoropyrrolidine-1-carboxylic acid?
The InChIKey is XVXKKNJRQUWZSU-GVHYBUMESA-N. The full InChI is InChI=1S/C9H14FNO2/c1-2-3-4-8-5-7(10)6-11(8)9(12)13/h2,7-8H,1,3-6H2,(H,12,13)/t7-,8?/m1/s1.
What are the key properties of (4R)-2-but-3-enyl-4-fluoropyrrolidine-1-carboxylic acid?
(4R)-2-but-3-enyl-4-fluoropyrrolidine-1-carboxylic acid has a molecular weight of 187.21 g/mol, XLogP of 2.04, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-but-3-enyl-4-fluoropyrrolidine-1-carboxylic acid is sourced from PubChem (CID 170357202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).