(3R,4S)-3-amino-4-(3-boronopropyl)-1-[(3-fluoro-2-pyridinyl)methyl]pyrrolidine-3-carboxylic acid

C14H21BFN3O4 — CID 155532580

IUPAC(3R,4S)-3-amino-4-(3-boronopropyl)-1-[(3-fluoro-2-pyridinyl)methyl]pyrrolidine-3-carboxylic acid
SMILESN[C@@]1(C(=O)O)CN(Cc2ncccc2F)C[C@@H]1CCCB(O)O
InChIInChI=1S/C14H21BFN3O4/c16-11-4-2-6-18-12(11)8-19-7-10(3-1-5-15(22)23)14(17,9-19)13(20)21/h2,4,6,10,22-23H,1,3,5,7-9,17H2,(H,20,21)/t10-,14-/m0/s1
InChIKeyDIHYOJQSMODFBU-HZMBPMFUSA-N
MW325.15 g/mol
LogP-0.31
Rot. Bonds7

About (3R,4S)-3-amino-4-(3-boronopropyl)-1-[(3-fluoro-2-pyridinyl)methyl]pyrrolidine-3-carboxylic acid

(3R,4S)-3-amino-4-(3-boronopropyl)-1-[(3-fluoro-2-pyridinyl)methyl]pyrrolidine-3-carboxylic acid (PubChem CID 155532580) has the molecular formula C14H21BFN3O4 and a molecular weight of 325.15 g/mol. Its IUPAC name is (3R,4S)-3-amino-4-(3-boronopropyl)-1-[(3-fluoro-2-pyridinyl)methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-3-amino-4-(3-boronopropyl)-1-[(3-fluoro-2-pyridinyl)methyl]pyrrolidine-3-carboxylic acid
PubChem CID155532580
Molecular FormulaC14H21BFN3O4
Molecular Weight325.15 g/mol
Exact Mass325.16
IUPAC Name(3R,4S)-3-amino-4-(3-boronopropyl)-1-[(3-fluoro-2-pyridinyl)methyl]pyrrolidine-3-carboxylic acid
SMILESN[C@@]1(C(=O)O)CN(Cc2ncccc2F)C[C@@H]1CCCB(O)O
InChIInChI=1S/C14H21BFN3O4/c16-11-4-2-6-18-12(11)8-19-7-10(3-1-5-15(22)23)14(17,9-19)13(20)21/h2,4,6,10,22-23H,1,3,5,7-9,17H2,(H,20,21)/t10-,14-/m0/s1
InChIKeyDIHYOJQSMODFBU-HZMBPMFUSA-N
XLogP-0.31
TPSA119.91 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.15
LogP ≤ 5-0.31
H-Bond Donors ≤ 54
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-4-(3-boronopropyl)-1-[(3-fluoro-2-pyridinyl)methyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4S)-3-amino-4-(3-boronopropyl)-1-[(3-fluoro-2-pyridinyl)methyl]pyrrolidine-3-carboxylic acid (CID 155532580) is (3R,4S)-3-amino-4-(3-boronopropyl)-1-[(3-fluoro-2-pyridinyl)methyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4S)-3-amino-4-(3-boronopropyl)-1-[(3-fluoro-2-pyridinyl)methyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4S)-3-amino-4-(3-boronopropyl)-1-[(3-fluoro-2-pyridinyl)methyl]pyrrolidine-3-carboxylic acid is N[C@@]1(C(=O)O)CN(Cc2ncccc2F)C[C@@H]1CCCB(O)O.
What is the InChIKey of (3R,4S)-3-amino-4-(3-boronopropyl)-1-[(3-fluoro-2-pyridinyl)methyl]pyrrolidine-3-carboxylic acid?
The InChIKey is DIHYOJQSMODFBU-HZMBPMFUSA-N. The full InChI is InChI=1S/C14H21BFN3O4/c16-11-4-2-6-18-12(11)8-19-7-10(3-1-5-15(22)23)14(17,9-19)13(20)21/h2,4,6,10,22-23H,1,3,5,7-9,17H2,(H,20,21)/t10-,14-/m0/s1.
What are the key properties of (3R,4S)-3-amino-4-(3-boronopropyl)-1-[(3-fluoro-2-pyridinyl)methyl]pyrrolidine-3-carboxylic acid?
(3R,4S)-3-amino-4-(3-boronopropyl)-1-[(3-fluoro-2-pyridinyl)methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 325.15 g/mol, XLogP of -0.31, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-amino-4-(3-boronopropyl)-1-[(3-fluoro-2-pyridinyl)methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 155532580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).