(3S,4R)-3-amino-4-(3-boronopropyl)-1-(diaminomethylidenecarbamoyl)pyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid

C12H21BF3N5O7 — CID 175775046

IUPAC(3S,4R)-3-amino-4-(3-boronopropyl)-1-(diaminomethylidenecarbamoyl)pyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESNC(N)=NC(=O)N1C[C@@H](CCCB(O)O)[C@@](N)(C(=O)O)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C10H20BN5O5.C2HF3O2/c12-8(13)15-9(19)16-4-6(2-1-3-11(20)21)10(14,5-16)7(17)18;3-2(4,5)1(6)7/h6,20-21H,1-5,14H2,(H,17,18)(H4,12,13,15,19);(H,6,7)/t6-,10-;/m1./s1
InChIKeyNQTHREAHOHXVHL-MIWKYWLESA-N
MW415.13 g/mol
LogP-2.02
Rot. Bonds5

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

(3S,4R)-3-amino-4-(3-boronopropyl)-1-(diaminomethylidenecarbamoyl)pyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 175775046) has the molecular formula C12H21BF3N5O7 and a molecular weight of 415.13 g/mol. Its IUPAC name is (3S,4R)-3-amino-4-(3-boronopropyl)-1-(diaminomethylidenecarbamoyl)pyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3S,4R)-3-amino-4-(3-boronopropyl)-1-(diaminomethylidenecarbamoyl)pyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID175775046
Molecular FormulaC12H21BF3N5O7
Molecular Weight415.13 g/mol
Exact Mass415.15
IUPAC Name(3S,4R)-3-amino-4-(3-boronopropyl)-1-(diaminomethylidenecarbamoyl)pyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESNC(N)=NC(=O)N1C[C@@H](CCCB(O)O)[C@@](N)(C(=O)O)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C10H20BN5O5.C2HF3O2/c12-8(13)15-9(19)16-4-6(2-1-3-11(20)21)10(14,5-16)7(17)18;3-2(4,5)1(6)7/h6,20-21H,1-5,14H2,(H,17,18)(H4,12,13,15,19);(H,6,7)/t6-,10-;/m1./s1
InChIKeyNQTHREAHOHXVHL-MIWKYWLESA-N
XLogP-2.02
TPSA225.79 Ų
H-Bond Donors7
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.13
LogP ≤ 5-2.02
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-amino-4-(3-boronopropyl)-1-(diaminomethylidenecarbamoyl)pyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of (3S,4R)-3-amino-4-(3-boronopropyl)-1-(diaminomethylidenecarbamoyl)pyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid (CID 175775046) is (3S,4R)-3-amino-4-(3-boronopropyl)-1-(diaminomethylidenecarbamoyl)pyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3S,4R)-3-amino-4-(3-boronopropyl)-1-(diaminomethylidenecarbamoyl)pyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3S,4R)-3-amino-4-(3-boronopropyl)-1-(diaminomethylidenecarbamoyl)pyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid is NC(N)=NC(=O)N1C[C@@H](CCCB(O)O)[C@@](N)(C(=O)O)C1.O=C(O)C(F)(F)F.
What is the InChIKey of (3S,4R)-3-amino-4-(3-boronopropyl)-1-(diaminomethylidenecarbamoyl)pyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is NQTHREAHOHXVHL-MIWKYWLESA-N. The full InChI is InChI=1S/C10H20BN5O5.C2HF3O2/c12-8(13)15-9(19)16-4-6(2-1-3-11(20)21)10(14,5-16)7(17)18;3-2(4,5)1(6)7/h6,20-21H,1-5,14H2,(H,17,18)(H4,12,13,15,19);(H,6,7)/t6-,10-;/m1./s1.
What are the key properties of (3S,4R)-3-amino-4-(3-boronopropyl)-1-(diaminomethylidenecarbamoyl)pyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid?
(3S,4R)-3-amino-4-(3-boronopropyl)-1-(diaminomethylidenecarbamoyl)pyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 415.13 g/mol, XLogP of -2.02, 5 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-amino-4-(3-boronopropyl)-1-(diaminomethylidenecarbamoyl)pyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175775046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).