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

C10H19BN2O5 — CID 150253572

IUPAC(2S,3R,4R)-4-acetamido-3-(3-boronopropyl)pyrrolidine-2-carboxylic acid
SMILESCC(=O)N[C@H]1CN[C@H](C(=O)O)[C@@H]1CCCB(O)O
InChIInChI=1S/C10H19BN2O5/c1-6(14)13-8-5-12-9(10(15)16)7(8)3-2-4-11(17)18/h7-9,12,17-18H,2-5H2,1H3,(H,13,14)(H,15,16)/t7-,8+,9+/m1/s1
InChIKeyGABSCVYRYNHLAP-VGMNWLOBSA-N
MW258.08 g/mol
LogP-1.58
Rot. Bonds6

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

(2S,3R,4R)-4-acetamido-3-(3-boronopropyl)pyrrolidine-2-carboxylic acid (PubChem CID 150253572) has the molecular formula C10H19BN2O5 and a molecular weight of 258.08 g/mol. Its IUPAC name is (2S,3R,4R)-4-acetamido-3-(3-boronopropyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3R,4R)-4-acetamido-3-(3-boronopropyl)pyrrolidine-2-carboxylic acid
PubChem CID150253572
Molecular FormulaC10H19BN2O5
Molecular Weight258.08 g/mol
Exact Mass258.14
IUPAC Name(2S,3R,4R)-4-acetamido-3-(3-boronopropyl)pyrrolidine-2-carboxylic acid
SMILESCC(=O)N[C@H]1CN[C@H](C(=O)O)[C@@H]1CCCB(O)O
InChIInChI=1S/C10H19BN2O5/c1-6(14)13-8-5-12-9(10(15)16)7(8)3-2-4-11(17)18/h7-9,12,17-18H,2-5H2,1H3,(H,13,14)(H,15,16)/t7-,8+,9+/m1/s1
InChIKeyGABSCVYRYNHLAP-VGMNWLOBSA-N
XLogP-1.58
TPSA118.89 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.08
LogP ≤ 5-1.58
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)-4-acetamido-3-(3-boronopropyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,3R,4R)-4-acetamido-3-(3-boronopropyl)pyrrolidine-2-carboxylic acid (CID 150253572) is (2S,3R,4R)-4-acetamido-3-(3-boronopropyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,3R,4R)-4-acetamido-3-(3-boronopropyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,3R,4R)-4-acetamido-3-(3-boronopropyl)pyrrolidine-2-carboxylic acid is CC(=O)N[C@H]1CN[C@H](C(=O)O)[C@@H]1CCCB(O)O.
What is the InChIKey of (2S,3R,4R)-4-acetamido-3-(3-boronopropyl)pyrrolidine-2-carboxylic acid?
The InChIKey is GABSCVYRYNHLAP-VGMNWLOBSA-N. The full InChI is InChI=1S/C10H19BN2O5/c1-6(14)13-8-5-12-9(10(15)16)7(8)3-2-4-11(17)18/h7-9,12,17-18H,2-5H2,1H3,(H,13,14)(H,15,16)/t7-,8+,9+/m1/s1.
What are the key properties of (2S,3R,4R)-4-acetamido-3-(3-boronopropyl)pyrrolidine-2-carboxylic acid?
(2S,3R,4R)-4-acetamido-3-(3-boronopropyl)pyrrolidine-2-carboxylic acid has a molecular weight of 258.08 g/mol, XLogP of -1.58, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R)-4-acetamido-3-(3-boronopropyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 150253572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).