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

C10H21BN2O4 — CID 150886950

IUPAC(2S,3S,4R)-3-(3-boronopropyl)-4-(dimethylamino)pyrrolidine-2-carboxylic acid
SMILESCN(C)[C@H]1CN[C@H](C(=O)O)[C@@H]1CCCB(O)O
InChIInChI=1S/C10H21BN2O4/c1-13(2)8-6-12-9(10(14)15)7(8)4-3-5-11(16)17/h7-9,12,16-17H,3-6H2,1-2H3,(H,14,15)/t7-,8+,9+/m1/s1
InChIKeyKXFFCSCKVJVGMO-VGMNWLOBSA-N
MW244.10 g/mol
LogP-1.16
Rot. Bonds6

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

(2S,3S,4R)-3-(3-boronopropyl)-4-(dimethylamino)pyrrolidine-2-carboxylic acid (PubChem CID 150886950) has the molecular formula C10H21BN2O4 and a molecular weight of 244.10 g/mol. Its IUPAC name is (2S,3S,4R)-3-(3-boronopropyl)-4-(dimethylamino)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4R)-3-(3-boronopropyl)-4-(dimethylamino)pyrrolidine-2-carboxylic acid
PubChem CID150886950
Molecular FormulaC10H21BN2O4
Molecular Weight244.10 g/mol
Exact Mass244.16
IUPAC Name(2S,3S,4R)-3-(3-boronopropyl)-4-(dimethylamino)pyrrolidine-2-carboxylic acid
SMILESCN(C)[C@H]1CN[C@H](C(=O)O)[C@@H]1CCCB(O)O
InChIInChI=1S/C10H21BN2O4/c1-13(2)8-6-12-9(10(14)15)7(8)4-3-5-11(16)17/h7-9,12,16-17H,3-6H2,1-2H3,(H,14,15)/t7-,8+,9+/m1/s1
InChIKeyKXFFCSCKVJVGMO-VGMNWLOBSA-N
XLogP-1.16
TPSA93.03 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.10
LogP ≤ 5-1.16
H-Bond Donors ≤ 54
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,3S,4R)-3-(3-boronopropyl)-4-(dimethylamino)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,3S,4R)-3-(3-boronopropyl)-4-(dimethylamino)pyrrolidine-2-carboxylic acid (CID 150886950) is (2S,3S,4R)-3-(3-boronopropyl)-4-(dimethylamino)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4R)-3-(3-boronopropyl)-4-(dimethylamino)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,3S,4R)-3-(3-boronopropyl)-4-(dimethylamino)pyrrolidine-2-carboxylic acid is CN(C)[C@H]1CN[C@H](C(=O)O)[C@@H]1CCCB(O)O.
What is the InChIKey of (2S,3S,4R)-3-(3-boronopropyl)-4-(dimethylamino)pyrrolidine-2-carboxylic acid?
The InChIKey is KXFFCSCKVJVGMO-VGMNWLOBSA-N. The full InChI is InChI=1S/C10H21BN2O4/c1-13(2)8-6-12-9(10(14)15)7(8)4-3-5-11(16)17/h7-9,12,16-17H,3-6H2,1-2H3,(H,14,15)/t7-,8+,9+/m1/s1.
What are the key properties of (2S,3S,4R)-3-(3-boronopropyl)-4-(dimethylamino)pyrrolidine-2-carboxylic acid?
(2S,3S,4R)-3-(3-boronopropyl)-4-(dimethylamino)pyrrolidine-2-carboxylic acid has a molecular weight of 244.10 g/mol, XLogP of -1.16, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R)-3-(3-boronopropyl)-4-(dimethylamino)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 150886950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).