(3R,4S)-4-(3-boronopropyl)-3-(methylamino)pyrrolidine-3-carboxylic acid

C9H19BN2O4 — CID 57331483

IUPAC(3R,4S)-4-(3-boronopropyl)-3-(methylamino)pyrrolidine-3-carboxylic acid
SMILESCN[C@@]1(C(=O)O)CNC[C@@H]1CCCB(O)O
InChIInChI=1S/C9H19BN2O4/c1-11-9(8(13)14)6-12-5-7(9)3-2-4-10(15)16/h7,11-12,15-16H,2-6H2,1H3,(H,13,14)/t7-,9-/m0/s1
InChIKeyRJCXBGCTYGZWQA-CBAPKCEASA-N
MW230.07 g/mol
LogP-1.50
Rot. Bonds6

About (3R,4S)-4-(3-boronopropyl)-3-(methylamino)pyrrolidine-3-carboxylic acid

(3R,4S)-4-(3-boronopropyl)-3-(methylamino)pyrrolidine-3-carboxylic acid (PubChem CID 57331483) has the molecular formula C9H19BN2O4 and a molecular weight of 230.07 g/mol. Its IUPAC name is (3R,4S)-4-(3-boronopropyl)-3-(methylamino)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-4-(3-boronopropyl)-3-(methylamino)pyrrolidine-3-carboxylic acid
PubChem CID57331483
Molecular FormulaC9H19BN2O4
Molecular Weight230.07 g/mol
Exact Mass230.14
IUPAC Name(3R,4S)-4-(3-boronopropyl)-3-(methylamino)pyrrolidine-3-carboxylic acid
SMILESCN[C@@]1(C(=O)O)CNC[C@@H]1CCCB(O)O
InChIInChI=1S/C9H19BN2O4/c1-11-9(8(13)14)6-12-5-7(9)3-2-4-10(15)16/h7,11-12,15-16H,2-6H2,1H3,(H,13,14)/t7-,9-/m0/s1
InChIKeyRJCXBGCTYGZWQA-CBAPKCEASA-N
XLogP-1.50
TPSA101.82 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.07
LogP ≤ 5-1.50
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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)-4-(3-boronopropyl)-3-(methylamino)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4S)-4-(3-boronopropyl)-3-(methylamino)pyrrolidine-3-carboxylic acid (CID 57331483) is (3R,4S)-4-(3-boronopropyl)-3-(methylamino)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4S)-4-(3-boronopropyl)-3-(methylamino)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4S)-4-(3-boronopropyl)-3-(methylamino)pyrrolidine-3-carboxylic acid is CN[C@@]1(C(=O)O)CNC[C@@H]1CCCB(O)O.
What is the InChIKey of (3R,4S)-4-(3-boronopropyl)-3-(methylamino)pyrrolidine-3-carboxylic acid?
The InChIKey is RJCXBGCTYGZWQA-CBAPKCEASA-N. The full InChI is InChI=1S/C9H19BN2O4/c1-11-9(8(13)14)6-12-5-7(9)3-2-4-10(15)16/h7,11-12,15-16H,2-6H2,1H3,(H,13,14)/t7-,9-/m0/s1.
What are the key properties of (3R,4S)-4-(3-boronopropyl)-3-(methylamino)pyrrolidine-3-carboxylic acid?
(3R,4S)-4-(3-boronopropyl)-3-(methylamino)pyrrolidine-3-carboxylic acid has a molecular weight of 230.07 g/mol, XLogP of -1.50, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-(3-boronopropyl)-3-(methylamino)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 57331483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).