(3R,4S)-3-amino-4-(3-boronopropyl)-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxylic acid

C14H22BN3O4 — CID 57331393

IUPAC(3R,4S)-3-amino-4-(3-boronopropyl)-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxylic acid
SMILESN[C@@]1(C(=O)O)CN(Cc2cccnc2)C[C@@H]1CCCB(O)O
InChIInChI=1S/C14H22BN3O4/c16-14(13(19)20)10-18(8-11-3-2-6-17-7-11)9-12(14)4-1-5-15(21)22/h2-3,6-7,12,21-22H,1,4-5,8-10,16H2,(H,19,20)/t12-,14-/m0/s1
InChIKeyKPJRAPCRUFCCQE-JSGCOSHPSA-N
MW307.16 g/mol
LogP-0.45
Rot. Bonds7

About (3R,4S)-3-amino-4-(3-boronopropyl)-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxylic acid

(3R,4S)-3-amino-4-(3-boronopropyl)-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxylic acid (PubChem CID 57331393) has the molecular formula C14H22BN3O4 and a molecular weight of 307.16 g/mol. Its IUPAC name is (3R,4S)-3-amino-4-(3-boronopropyl)-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-3-amino-4-(3-boronopropyl)-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxylic acid
PubChem CID57331393
Molecular FormulaC14H22BN3O4
Molecular Weight307.16 g/mol
Exact Mass307.17
IUPAC Name(3R,4S)-3-amino-4-(3-boronopropyl)-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxylic acid
SMILESN[C@@]1(C(=O)O)CN(Cc2cccnc2)C[C@@H]1CCCB(O)O
InChIInChI=1S/C14H22BN3O4/c16-14(13(19)20)10-18(8-11-3-2-6-17-7-11)9-12(14)4-1-5-15(21)22/h2-3,6-7,12,21-22H,1,4-5,8-10,16H2,(H,19,20)/t12-,14-/m0/s1
InChIKeyKPJRAPCRUFCCQE-JSGCOSHPSA-N
XLogP-0.45
TPSA119.91 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.16
LogP ≤ 5-0.45
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-(pyridin-3-ylmethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4S)-3-amino-4-(3-boronopropyl)-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxylic acid (CID 57331393) is (3R,4S)-3-amino-4-(3-boronopropyl)-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4S)-3-amino-4-(3-boronopropyl)-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4S)-3-amino-4-(3-boronopropyl)-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxylic acid is N[C@@]1(C(=O)O)CN(Cc2cccnc2)C[C@@H]1CCCB(O)O.
What is the InChIKey of (3R,4S)-3-amino-4-(3-boronopropyl)-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is KPJRAPCRUFCCQE-JSGCOSHPSA-N. The full InChI is InChI=1S/C14H22BN3O4/c16-14(13(19)20)10-18(8-11-3-2-6-17-7-11)9-12(14)4-1-5-15(21)22/h2-3,6-7,12,21-22H,1,4-5,8-10,16H2,(H,19,20)/t12-,14-/m0/s1.
What are the key properties of (3R,4S)-3-amino-4-(3-boronopropyl)-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxylic acid?
(3R,4S)-3-amino-4-(3-boronopropyl)-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 307.16 g/mol, XLogP of -0.45, 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-(pyridin-3-ylmethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 57331393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).