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

C12H21BF3N3O5 — CID 140783840

IUPAC(3R,4S)-3-amino-1-(2-amino-4,4,4-trifluorobutanoyl)-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
SMILESNC(CC(F)(F)F)C(=O)N1C[C@H](CCCB(O)O)[C@](N)(C(=O)O)C1
InChIInChI=1S/C12H21BF3N3O5/c14-12(15,16)4-8(17)9(20)19-5-7(2-1-3-13(23)24)11(18,6-19)10(21)22/h7-8,23-24H,1-6,17-18H2,(H,21,22)/t7-,8?,11-/m0/s1
InChIKeyQSJCIJFXCATKPM-OIWJFHFHSA-N
MW355.12 g/mol
LogP-1.24
Rot. Bonds7

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

(3R,4S)-3-amino-1-(2-amino-4,4,4-trifluorobutanoyl)-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid (PubChem CID 140783840) has the molecular formula C12H21BF3N3O5 and a molecular weight of 355.12 g/mol. Its IUPAC name is (3R,4S)-3-amino-1-(2-amino-4,4,4-trifluorobutanoyl)-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-3-amino-1-(2-amino-4,4,4-trifluorobutanoyl)-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
PubChem CID140783840
Molecular FormulaC12H21BF3N3O5
Molecular Weight355.12 g/mol
Exact Mass355.15
IUPAC Name(3R,4S)-3-amino-1-(2-amino-4,4,4-trifluorobutanoyl)-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
SMILESNC(CC(F)(F)F)C(=O)N1C[C@H](CCCB(O)O)[C@](N)(C(=O)O)C1
InChIInChI=1S/C12H21BF3N3O5/c14-12(15,16)4-8(17)9(20)19-5-7(2-1-3-13(23)24)11(18,6-19)10(21)22/h7-8,23-24H,1-6,17-18H2,(H,21,22)/t7-,8?,11-/m0/s1
InChIKeyQSJCIJFXCATKPM-OIWJFHFHSA-N
XLogP-1.24
TPSA150.11 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.12
LogP ≤ 5-1.24
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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-(3-boronopropyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4S)-3-amino-1-(2-amino-4,4,4-trifluorobutanoyl)-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid (CID 140783840) is (3R,4S)-3-amino-1-(2-amino-4,4,4-trifluorobutanoyl)-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4S)-3-amino-1-(2-amino-4,4,4-trifluorobutanoyl)-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4S)-3-amino-1-(2-amino-4,4,4-trifluorobutanoyl)-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid is NC(CC(F)(F)F)C(=O)N1C[C@H](CCCB(O)O)[C@](N)(C(=O)O)C1.
What is the InChIKey of (3R,4S)-3-amino-1-(2-amino-4,4,4-trifluorobutanoyl)-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid?
The InChIKey is QSJCIJFXCATKPM-OIWJFHFHSA-N. The full InChI is InChI=1S/C12H21BF3N3O5/c14-12(15,16)4-8(17)9(20)19-5-7(2-1-3-13(23)24)11(18,6-19)10(21)22/h7-8,23-24H,1-6,17-18H2,(H,21,22)/t7-,8?,11-/m0/s1.
What are the key properties of (3R,4S)-3-amino-1-(2-amino-4,4,4-trifluorobutanoyl)-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid?
(3R,4S)-3-amino-1-(2-amino-4,4,4-trifluorobutanoyl)-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid has a molecular weight of 355.12 g/mol, XLogP of -1.24, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-amino-1-(2-amino-4,4,4-trifluorobutanoyl)-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 140783840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).