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

C18H24BN3O4 — CID 57331398

IUPAC(3R,4S)-3-amino-4-(3-boronopropyl)-1-(quinolin-4-ylmethyl)pyrrolidine-3-carboxylic acid
SMILESN[C@@]1(C(=O)O)CN(Cc2ccnc3ccccc23)C[C@@H]1CCCB(O)O
InChIInChI=1S/C18H24BN3O4/c20-18(17(23)24)12-22(11-14(18)4-3-8-19(25)26)10-13-7-9-21-16-6-2-1-5-15(13)16/h1-2,5-7,9,14,25-26H,3-4,8,10-12,20H2,(H,23,24)/t14-,18-/m0/s1
InChIKeyJQAQAOIUXWTVAS-KSSFIOAISA-N
MW357.22 g/mol
LogP0.70
Rot. Bonds7

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

(3R,4S)-3-amino-4-(3-boronopropyl)-1-(quinolin-4-ylmethyl)pyrrolidine-3-carboxylic acid (PubChem CID 57331398) has the molecular formula C18H24BN3O4 and a molecular weight of 357.22 g/mol. Its IUPAC name is (3R,4S)-3-amino-4-(3-boronopropyl)-1-(quinolin-4-ylmethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-3-amino-4-(3-boronopropyl)-1-(quinolin-4-ylmethyl)pyrrolidine-3-carboxylic acid
PubChem CID57331398
Molecular FormulaC18H24BN3O4
Molecular Weight357.22 g/mol
Exact Mass357.19
IUPAC Name(3R,4S)-3-amino-4-(3-boronopropyl)-1-(quinolin-4-ylmethyl)pyrrolidine-3-carboxylic acid
SMILESN[C@@]1(C(=O)O)CN(Cc2ccnc3ccccc23)C[C@@H]1CCCB(O)O
InChIInChI=1S/C18H24BN3O4/c20-18(17(23)24)12-22(11-14(18)4-3-8-19(25)26)10-13-7-9-21-16-6-2-1-5-15(13)16/h1-2,5-7,9,14,25-26H,3-4,8,10-12,20H2,(H,23,24)/t14-,18-/m0/s1
InChIKeyJQAQAOIUXWTVAS-KSSFIOAISA-N
XLogP0.70
TPSA119.91 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.22
LogP ≤ 50.70
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-(quinolin-4-ylmethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4S)-3-amino-4-(3-boronopropyl)-1-(quinolin-4-ylmethyl)pyrrolidine-3-carboxylic acid (CID 57331398) is (3R,4S)-3-amino-4-(3-boronopropyl)-1-(quinolin-4-ylmethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4S)-3-amino-4-(3-boronopropyl)-1-(quinolin-4-ylmethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4S)-3-amino-4-(3-boronopropyl)-1-(quinolin-4-ylmethyl)pyrrolidine-3-carboxylic acid is N[C@@]1(C(=O)O)CN(Cc2ccnc3ccccc23)C[C@@H]1CCCB(O)O.
What is the InChIKey of (3R,4S)-3-amino-4-(3-boronopropyl)-1-(quinolin-4-ylmethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is JQAQAOIUXWTVAS-KSSFIOAISA-N. The full InChI is InChI=1S/C18H24BN3O4/c20-18(17(23)24)12-22(11-14(18)4-3-8-19(25)26)10-13-7-9-21-16-6-2-1-5-15(13)16/h1-2,5-7,9,14,25-26H,3-4,8,10-12,20H2,(H,23,24)/t14-,18-/m0/s1.
What are the key properties of (3R,4S)-3-amino-4-(3-boronopropyl)-1-(quinolin-4-ylmethyl)pyrrolidine-3-carboxylic acid?
(3R,4S)-3-amino-4-(3-boronopropyl)-1-(quinolin-4-ylmethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 357.22 g/mol, XLogP of 0.70, 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-(quinolin-4-ylmethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 57331398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).