(2S,3S)-3-(3-boronopropyl)-3-(hydroxymethyl)pyrrolidine-2-carboxylic acid

C9H18BNO5 — CID 155793326

IUPAC(2S,3S)-3-(3-boronopropyl)-3-(hydroxymethyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@H]1NCC[C@@]1(CO)CCCB(O)O
InChIInChI=1S/C9H18BNO5/c12-6-9(2-1-4-10(15)16)3-5-11-7(9)8(13)14/h7,11-12,15-16H,1-6H2,(H,13,14)/t7-,9-/m1/s1
InChIKeyAGBAZNRPPPIHMD-VXNVDRBHSA-N
MW231.06 g/mol
LogP-1.34
Rot. Bonds6

About (2S,3S)-3-(3-boronopropyl)-3-(hydroxymethyl)pyrrolidine-2-carboxylic acid

(2S,3S)-3-(3-boronopropyl)-3-(hydroxymethyl)pyrrolidine-2-carboxylic acid (PubChem CID 155793326) has the molecular formula C9H18BNO5 and a molecular weight of 231.06 g/mol. Its IUPAC name is (2S,3S)-3-(3-boronopropyl)-3-(hydroxymethyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-3-(3-boronopropyl)-3-(hydroxymethyl)pyrrolidine-2-carboxylic acid
PubChem CID155793326
Molecular FormulaC9H18BNO5
Molecular Weight231.06 g/mol
Exact Mass231.13
IUPAC Name(2S,3S)-3-(3-boronopropyl)-3-(hydroxymethyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@H]1NCC[C@@]1(CO)CCCB(O)O
InChIInChI=1S/C9H18BNO5/c12-6-9(2-1-4-10(15)16)3-5-11-7(9)8(13)14/h7,11-12,15-16H,1-6H2,(H,13,14)/t7-,9-/m1/s1
InChIKeyAGBAZNRPPPIHMD-VXNVDRBHSA-N
XLogP-1.34
TPSA110.02 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.06
LogP ≤ 5-1.34
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,3S)-3-(3-boronopropyl)-3-(hydroxymethyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,3S)-3-(3-boronopropyl)-3-(hydroxymethyl)pyrrolidine-2-carboxylic acid (CID 155793326) is (2S,3S)-3-(3-boronopropyl)-3-(hydroxymethyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,3S)-3-(3-boronopropyl)-3-(hydroxymethyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,3S)-3-(3-boronopropyl)-3-(hydroxymethyl)pyrrolidine-2-carboxylic acid is O=C(O)[C@H]1NCC[C@@]1(CO)CCCB(O)O.
What is the InChIKey of (2S,3S)-3-(3-boronopropyl)-3-(hydroxymethyl)pyrrolidine-2-carboxylic acid?
The InChIKey is AGBAZNRPPPIHMD-VXNVDRBHSA-N. The full InChI is InChI=1S/C9H18BNO5/c12-6-9(2-1-4-10(15)16)3-5-11-7(9)8(13)14/h7,11-12,15-16H,1-6H2,(H,13,14)/t7-,9-/m1/s1.
What are the key properties of (2S,3S)-3-(3-boronopropyl)-3-(hydroxymethyl)pyrrolidine-2-carboxylic acid?
(2S,3S)-3-(3-boronopropyl)-3-(hydroxymethyl)pyrrolidine-2-carboxylic acid has a molecular weight of 231.06 g/mol, XLogP of -1.34, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-(3-boronopropyl)-3-(hydroxymethyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 155793326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).