(3R,4S)-3-amino-1-(2-amino-4,4,4-trifluorobutanoyl)-4-butylpyrrolidine-3-carboxylic acid

C13H22F3N3O3 — CID 134594524

IUPAC(3R,4S)-3-amino-1-(2-amino-4,4,4-trifluorobutanoyl)-4-butylpyrrolidine-3-carboxylic acid
SMILESCCCC[C@H]1CN(C(=O)C(N)CC(F)(F)F)C[C@@]1(N)C(=O)O
InChIInChI=1S/C13H22F3N3O3/c1-2-3-4-8-6-19(7-12(8,18)11(21)22)10(20)9(17)5-13(14,15)16/h8-9H,2-7,17-18H2,1H3,(H,21,22)/t8-,9?,12-/m0/s1
InChIKeyPMZBSTPABYAQKS-OYGLUPDLSA-N
MW325.33 g/mol
LogP0.70
Rot. Bonds6

About (3R,4S)-3-amino-1-(2-amino-4,4,4-trifluorobutanoyl)-4-butylpyrrolidine-3-carboxylic acid

(3R,4S)-3-amino-1-(2-amino-4,4,4-trifluorobutanoyl)-4-butylpyrrolidine-3-carboxylic acid (PubChem CID 134594524) has the molecular formula C13H22F3N3O3 and a molecular weight of 325.33 g/mol. Its IUPAC name is (3R,4S)-3-amino-1-(2-amino-4,4,4-trifluorobutanoyl)-4-butylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-3-amino-1-(2-amino-4,4,4-trifluorobutanoyl)-4-butylpyrrolidine-3-carboxylic acid
PubChem CID134594524
Molecular FormulaC13H22F3N3O3
Molecular Weight325.33 g/mol
Exact Mass325.16
IUPAC Name(3R,4S)-3-amino-1-(2-amino-4,4,4-trifluorobutanoyl)-4-butylpyrrolidine-3-carboxylic acid
SMILESCCCC[C@H]1CN(C(=O)C(N)CC(F)(F)F)C[C@@]1(N)C(=O)O
InChIInChI=1S/C13H22F3N3O3/c1-2-3-4-8-6-19(7-12(8,18)11(21)22)10(20)9(17)5-13(14,15)16/h8-9H,2-7,17-18H2,1H3,(H,21,22)/t8-,9?,12-/m0/s1
InChIKeyPMZBSTPABYAQKS-OYGLUPDLSA-N
XLogP0.70
TPSA109.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.33
LogP ≤ 50.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-amino-1-(2-amino-4,4,4-trifluorobutanoyl)-4-butylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4S)-3-amino-1-(2-amino-4,4,4-trifluorobutanoyl)-4-butylpyrrolidine-3-carboxylic acid (CID 134594524) is (3R,4S)-3-amino-1-(2-amino-4,4,4-trifluorobutanoyl)-4-butylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4S)-3-amino-1-(2-amino-4,4,4-trifluorobutanoyl)-4-butylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4S)-3-amino-1-(2-amino-4,4,4-trifluorobutanoyl)-4-butylpyrrolidine-3-carboxylic acid is CCCC[C@H]1CN(C(=O)C(N)CC(F)(F)F)C[C@@]1(N)C(=O)O.
What is the InChIKey of (3R,4S)-3-amino-1-(2-amino-4,4,4-trifluorobutanoyl)-4-butylpyrrolidine-3-carboxylic acid?
The InChIKey is PMZBSTPABYAQKS-OYGLUPDLSA-N. The full InChI is InChI=1S/C13H22F3N3O3/c1-2-3-4-8-6-19(7-12(8,18)11(21)22)10(20)9(17)5-13(14,15)16/h8-9H,2-7,17-18H2,1H3,(H,21,22)/t8-,9?,12-/m0/s1.
What are the key properties of (3R,4S)-3-amino-1-(2-amino-4,4,4-trifluorobutanoyl)-4-butylpyrrolidine-3-carboxylic acid?
(3R,4S)-3-amino-1-(2-amino-4,4,4-trifluorobutanoyl)-4-butylpyrrolidine-3-carboxylic acid has a molecular weight of 325.33 g/mol, XLogP of 0.70, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-amino-1-(2-amino-4,4,4-trifluorobutanoyl)-4-butylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 134594524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).