(4S)-4-but-1-en-2-yl-1-methylpyrrolidine-2-carboxylic acid

C10H17NO2 — CID 137489748

IUPAC(4S)-4-but-1-en-2-yl-1-methylpyrrolidine-2-carboxylic acid
SMILESC=C(CC)[C@@H]1CC(C(=O)O)N(C)C1
InChIInChI=1S/C10H17NO2/c1-4-7(2)8-5-9(10(12)13)11(3)6-8/h8-9H,2,4-6H2,1,3H3,(H,12,13)/t8-,9?/m1/s1
InChIKeyZDVWSNPSSCBLAF-VEDVMXKPSA-N
MW183.25 g/mol
LogP1.36
Rot. Bonds3

About (4S)-4-but-1-en-2-yl-1-methylpyrrolidine-2-carboxylic acid

(4S)-4-but-1-en-2-yl-1-methylpyrrolidine-2-carboxylic acid (PubChem CID 137489748) has the molecular formula C10H17NO2 and a molecular weight of 183.25 g/mol. Its IUPAC name is (4S)-4-but-1-en-2-yl-1-methylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(4S)-4-but-1-en-2-yl-1-methylpyrrolidine-2-carboxylic acid
PubChem CID137489748
Molecular FormulaC10H17NO2
Molecular Weight183.25 g/mol
Exact Mass183.13
IUPAC Name(4S)-4-but-1-en-2-yl-1-methylpyrrolidine-2-carboxylic acid
SMILESC=C(CC)[C@@H]1CC(C(=O)O)N(C)C1
InChIInChI=1S/C10H17NO2/c1-4-7(2)8-5-9(10(12)13)11(3)6-8/h8-9H,2,4-6H2,1,3H3,(H,12,13)/t8-,9?/m1/s1
InChIKeyZDVWSNPSSCBLAF-VEDVMXKPSA-N
XLogP1.36
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 (4S)-4-but-1-en-2-yl-1-methylpyrrolidine-2-carboxylic acid?
The IUPAC name of (4S)-4-but-1-en-2-yl-1-methylpyrrolidine-2-carboxylic acid (CID 137489748) is (4S)-4-but-1-en-2-yl-1-methylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (4S)-4-but-1-en-2-yl-1-methylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (4S)-4-but-1-en-2-yl-1-methylpyrrolidine-2-carboxylic acid is C=C(CC)[C@@H]1CC(C(=O)O)N(C)C1.
What is the InChIKey of (4S)-4-but-1-en-2-yl-1-methylpyrrolidine-2-carboxylic acid?
The InChIKey is ZDVWSNPSSCBLAF-VEDVMXKPSA-N. The full InChI is InChI=1S/C10H17NO2/c1-4-7(2)8-5-9(10(12)13)11(3)6-8/h8-9H,2,4-6H2,1,3H3,(H,12,13)/t8-,9?/m1/s1.
What are the key properties of (4S)-4-but-1-en-2-yl-1-methylpyrrolidine-2-carboxylic acid?
(4S)-4-but-1-en-2-yl-1-methylpyrrolidine-2-carboxylic acid has a molecular weight of 183.25 g/mol, XLogP of 1.36, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-but-1-en-2-yl-1-methylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 137489748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).