(3R,4R)-4-cyclopropyl-1-[(E)-2-methylbut-2-enyl]pyrrolidine-3-carboxylic acid

C13H21NO2 — CID 133122603

IUPAC(3R,4R)-4-cyclopropyl-1-[(E)-2-methylbut-2-enyl]pyrrolidine-3-carboxylic acid
SMILESC/C=C(\C)CN1C[C@H](C(=O)O)[C@@H](C2CC2)C1
InChIInChI=1S/C13H21NO2/c1-3-9(2)6-14-7-11(10-4-5-10)12(8-14)13(15)16/h3,10-12H,4-8H2,1-2H3,(H,15,16)/b9-3+/t11-,12+/m1/s1
InChIKeyOCZKBZKBNGFLNR-NEIHAMAVSA-N
MW223.32 g/mol
LogP2.00
Rot. Bonds4

About (3R,4R)-4-cyclopropyl-1-[(E)-2-methylbut-2-enyl]pyrrolidine-3-carboxylic acid

(3R,4R)-4-cyclopropyl-1-[(E)-2-methylbut-2-enyl]pyrrolidine-3-carboxylic acid (PubChem CID 133122603) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is (3R,4R)-4-cyclopropyl-1-[(E)-2-methylbut-2-enyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-4-cyclopropyl-1-[(E)-2-methylbut-2-enyl]pyrrolidine-3-carboxylic acid
PubChem CID133122603
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Name(3R,4R)-4-cyclopropyl-1-[(E)-2-methylbut-2-enyl]pyrrolidine-3-carboxylic acid
SMILESC/C=C(\C)CN1C[C@H](C(=O)O)[C@@H](C2CC2)C1
InChIInChI=1S/C13H21NO2/c1-3-9(2)6-14-7-11(10-4-5-10)12(8-14)13(15)16/h3,10-12H,4-8H2,1-2H3,(H,15,16)/b9-3+/t11-,12+/m1/s1
InChIKeyOCZKBZKBNGFLNR-NEIHAMAVSA-N
XLogP2.00
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 52.00
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 (3R,4R)-4-cyclopropyl-1-[(E)-2-methylbut-2-enyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4R)-4-cyclopropyl-1-[(E)-2-methylbut-2-enyl]pyrrolidine-3-carboxylic acid (CID 133122603) is (3R,4R)-4-cyclopropyl-1-[(E)-2-methylbut-2-enyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4R)-4-cyclopropyl-1-[(E)-2-methylbut-2-enyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4R)-4-cyclopropyl-1-[(E)-2-methylbut-2-enyl]pyrrolidine-3-carboxylic acid is C/C=C(\C)CN1C[C@H](C(=O)O)[C@@H](C2CC2)C1.
What is the InChIKey of (3R,4R)-4-cyclopropyl-1-[(E)-2-methylbut-2-enyl]pyrrolidine-3-carboxylic acid?
The InChIKey is OCZKBZKBNGFLNR-NEIHAMAVSA-N. The full InChI is InChI=1S/C13H21NO2/c1-3-9(2)6-14-7-11(10-4-5-10)12(8-14)13(15)16/h3,10-12H,4-8H2,1-2H3,(H,15,16)/b9-3+/t11-,12+/m1/s1.
What are the key properties of (3R,4R)-4-cyclopropyl-1-[(E)-2-methylbut-2-enyl]pyrrolidine-3-carboxylic acid?
(3R,4R)-4-cyclopropyl-1-[(E)-2-methylbut-2-enyl]pyrrolidine-3-carboxylic acid has a molecular weight of 223.32 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-cyclopropyl-1-[(E)-2-methylbut-2-enyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 133122603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).