(3R,4S)-3-amino-1-[2-(benzylamino)ethyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid

C17H28BN3O4 — CID 57331520

IUPAC(3R,4S)-3-amino-1-[2-(benzylamino)ethyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
SMILESN[C@@]1(C(=O)O)CN(CCNCc2ccccc2)C[C@@H]1CCCB(O)O
InChIInChI=1S/C17H28BN3O4/c19-17(16(22)23)13-21(12-15(17)7-4-8-18(24)25)10-9-20-11-14-5-2-1-3-6-14/h1-3,5-6,15,20,24-25H,4,7-13,19H2,(H,22,23)/t15-,17-/m0/s1
InChIKeyNDYNRELNDKIZKN-RDJZCZTQSA-N
MW349.24 g/mol
LogP-0.26
Rot. Bonds10

About (3R,4S)-3-amino-1-[2-(benzylamino)ethyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid

(3R,4S)-3-amino-1-[2-(benzylamino)ethyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid (PubChem CID 57331520) has the molecular formula C17H28BN3O4 and a molecular weight of 349.24 g/mol. Its IUPAC name is (3R,4S)-3-amino-1-[2-(benzylamino)ethyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-3-amino-1-[2-(benzylamino)ethyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
PubChem CID57331520
Molecular FormulaC17H28BN3O4
Molecular Weight349.24 g/mol
Exact Mass349.22
IUPAC Name(3R,4S)-3-amino-1-[2-(benzylamino)ethyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
SMILESN[C@@]1(C(=O)O)CN(CCNCc2ccccc2)C[C@@H]1CCCB(O)O
InChIInChI=1S/C17H28BN3O4/c19-17(16(22)23)13-21(12-15(17)7-4-8-18(24)25)10-9-20-11-14-5-2-1-3-6-14/h1-3,5-6,15,20,24-25H,4,7-13,19H2,(H,22,23)/t15-,17-/m0/s1
InChIKeyNDYNRELNDKIZKN-RDJZCZTQSA-N
XLogP-0.26
TPSA119.05 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.24
LogP ≤ 5-0.26
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(benzylamino)ethyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4S)-3-amino-1-[2-(benzylamino)ethyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid (CID 57331520) is (3R,4S)-3-amino-1-[2-(benzylamino)ethyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4S)-3-amino-1-[2-(benzylamino)ethyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4S)-3-amino-1-[2-(benzylamino)ethyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid is N[C@@]1(C(=O)O)CN(CCNCc2ccccc2)C[C@@H]1CCCB(O)O.
What is the InChIKey of (3R,4S)-3-amino-1-[2-(benzylamino)ethyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid?
The InChIKey is NDYNRELNDKIZKN-RDJZCZTQSA-N. The full InChI is InChI=1S/C17H28BN3O4/c19-17(16(22)23)13-21(12-15(17)7-4-8-18(24)25)10-9-20-11-14-5-2-1-3-6-14/h1-3,5-6,15,20,24-25H,4,7-13,19H2,(H,22,23)/t15-,17-/m0/s1.
What are the key properties of (3R,4S)-3-amino-1-[2-(benzylamino)ethyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid?
(3R,4S)-3-amino-1-[2-(benzylamino)ethyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid has a molecular weight of 349.24 g/mol, XLogP of -0.26, 10 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-(benzylamino)ethyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 57331520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).