(3S,4S)-4-cyclopropyl-1-propan-2-ylpyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid

C13H20F3NO4 — CID 154879057

IUPAC(3S,4S)-4-cyclopropyl-1-propan-2-ylpyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCC(C)N1C[C@@H](C(=O)O)[C@H](C2CC2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C11H19NO2.C2HF3O2/c1-7(2)12-5-9(8-3-4-8)10(6-12)11(13)14;3-2(4,5)1(6)7/h7-10H,3-6H2,1-2H3,(H,13,14);(H,6,7)/t9-,10+;/m0./s1
InChIKeyGEXNXJTXKZPLPT-BAUSSPIASA-N
MW311.30 g/mol
LogP2.07
Rot. Bonds3

About (3S,4S)-4-cyclopropyl-1-propan-2-ylpyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid

(3S,4S)-4-cyclopropyl-1-propan-2-ylpyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 154879057) has the molecular formula C13H20F3NO4 and a molecular weight of 311.30 g/mol. Its IUPAC name is (3S,4S)-4-cyclopropyl-1-propan-2-ylpyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3S,4S)-4-cyclopropyl-1-propan-2-ylpyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID154879057
Molecular FormulaC13H20F3NO4
Molecular Weight311.30 g/mol
Exact Mass311.13
IUPAC Name(3S,4S)-4-cyclopropyl-1-propan-2-ylpyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCC(C)N1C[C@@H](C(=O)O)[C@H](C2CC2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C11H19NO2.C2HF3O2/c1-7(2)12-5-9(8-3-4-8)10(6-12)11(13)14;3-2(4,5)1(6)7/h7-10H,3-6H2,1-2H3,(H,13,14);(H,6,7)/t9-,10+;/m0./s1
InChIKeyGEXNXJTXKZPLPT-BAUSSPIASA-N
XLogP2.07
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.30
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-cyclopropyl-1-propan-2-ylpyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of (3S,4S)-4-cyclopropyl-1-propan-2-ylpyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid (CID 154879057) is (3S,4S)-4-cyclopropyl-1-propan-2-ylpyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3S,4S)-4-cyclopropyl-1-propan-2-ylpyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3S,4S)-4-cyclopropyl-1-propan-2-ylpyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid is CC(C)N1C[C@@H](C(=O)O)[C@H](C2CC2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of (3S,4S)-4-cyclopropyl-1-propan-2-ylpyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is GEXNXJTXKZPLPT-BAUSSPIASA-N. The full InChI is InChI=1S/C11H19NO2.C2HF3O2/c1-7(2)12-5-9(8-3-4-8)10(6-12)11(13)14;3-2(4,5)1(6)7/h7-10H,3-6H2,1-2H3,(H,13,14);(H,6,7)/t9-,10+;/m0./s1.
What are the key properties of (3S,4S)-4-cyclopropyl-1-propan-2-ylpyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid?
(3S,4S)-4-cyclopropyl-1-propan-2-ylpyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 311.30 g/mol, XLogP of 2.07, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-cyclopropyl-1-propan-2-ylpyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154879057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).