(2S,3R,4R)-3-(3-boronopropyl)-4-(methylamino)pyrrolidine-2-carboxylic acid

C9H19BN2O4 — CID 155793365

IUPAC(2S,3R,4R)-3-(3-boronopropyl)-4-(methylamino)pyrrolidine-2-carboxylic acid
SMILESCN[C@H]1CN[C@H](C(=O)O)[C@@H]1CCCB(O)O
InChIInChI=1S/C9H19BN2O4/c1-11-7-5-12-8(9(13)14)6(7)3-2-4-10(15)16/h6-8,11-12,15-16H,2-5H2,1H3,(H,13,14)/t6-,7+,8+/m1/s1
InChIKeyJDNBRMNYXKMXAA-CSMHCCOUSA-N
MW230.07 g/mol
LogP-1.50
Rot. Bonds6

About (2S,3R,4R)-3-(3-boronopropyl)-4-(methylamino)pyrrolidine-2-carboxylic acid

(2S,3R,4R)-3-(3-boronopropyl)-4-(methylamino)pyrrolidine-2-carboxylic acid (PubChem CID 155793365) has the molecular formula C9H19BN2O4 and a molecular weight of 230.07 g/mol. Its IUPAC name is (2S,3R,4R)-3-(3-boronopropyl)-4-(methylamino)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3R,4R)-3-(3-boronopropyl)-4-(methylamino)pyrrolidine-2-carboxylic acid
PubChem CID155793365
Molecular FormulaC9H19BN2O4
Molecular Weight230.07 g/mol
Exact Mass230.14
IUPAC Name(2S,3R,4R)-3-(3-boronopropyl)-4-(methylamino)pyrrolidine-2-carboxylic acid
SMILESCN[C@H]1CN[C@H](C(=O)O)[C@@H]1CCCB(O)O
InChIInChI=1S/C9H19BN2O4/c1-11-7-5-12-8(9(13)14)6(7)3-2-4-10(15)16/h6-8,11-12,15-16H,2-5H2,1H3,(H,13,14)/t6-,7+,8+/m1/s1
InChIKeyJDNBRMNYXKMXAA-CSMHCCOUSA-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 (2S,3R,4R)-3-(3-boronopropyl)-4-(methylamino)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,3R,4R)-3-(3-boronopropyl)-4-(methylamino)pyrrolidine-2-carboxylic acid (CID 155793365) is (2S,3R,4R)-3-(3-boronopropyl)-4-(methylamino)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,3R,4R)-3-(3-boronopropyl)-4-(methylamino)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,3R,4R)-3-(3-boronopropyl)-4-(methylamino)pyrrolidine-2-carboxylic acid is CN[C@H]1CN[C@H](C(=O)O)[C@@H]1CCCB(O)O.
What is the InChIKey of (2S,3R,4R)-3-(3-boronopropyl)-4-(methylamino)pyrrolidine-2-carboxylic acid?
The InChIKey is JDNBRMNYXKMXAA-CSMHCCOUSA-N. The full InChI is InChI=1S/C9H19BN2O4/c1-11-7-5-12-8(9(13)14)6(7)3-2-4-10(15)16/h6-8,11-12,15-16H,2-5H2,1H3,(H,13,14)/t6-,7+,8+/m1/s1.
What are the key properties of (2S,3R,4R)-3-(3-boronopropyl)-4-(methylamino)pyrrolidine-2-carboxylic acid?
(2S,3R,4R)-3-(3-boronopropyl)-4-(methylamino)pyrrolidine-2-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 (2S,3R,4R)-3-(3-boronopropyl)-4-(methylamino)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 155793365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).