(2S,3R)-3-(3-boronopropyl)-2-(2-piperidin-1-ylethyl)pyrrolidine-2-carboxylic acid

C15H29BN2O4 — CID 164620702

IUPAC(2S,3R)-3-(3-boronopropyl)-2-(2-piperidin-1-ylethyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@]1(CCN2CCCCC2)NCC[C@H]1CCCB(O)O
InChIInChI=1S/C15H29BN2O4/c19-14(20)15(7-12-18-10-2-1-3-11-18)13(6-9-17-15)5-4-8-16(21)22/h13,17,21-22H,1-12H2,(H,19,20)/t13-,15+/m1/s1
InChIKeyHXSRLJCBZDVBLE-HIFRSBDPSA-N
MW312.22 g/mol
LogP0.55
Rot. Bonds8

About (2S,3R)-3-(3-boronopropyl)-2-(2-piperidin-1-ylethyl)pyrrolidine-2-carboxylic acid

(2S,3R)-3-(3-boronopropyl)-2-(2-piperidin-1-ylethyl)pyrrolidine-2-carboxylic acid (PubChem CID 164620702) has the molecular formula C15H29BN2O4 and a molecular weight of 312.22 g/mol. Its IUPAC name is (2S,3R)-3-(3-boronopropyl)-2-(2-piperidin-1-ylethyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3R)-3-(3-boronopropyl)-2-(2-piperidin-1-ylethyl)pyrrolidine-2-carboxylic acid
PubChem CID164620702
Molecular FormulaC15H29BN2O4
Molecular Weight312.22 g/mol
Exact Mass312.22
IUPAC Name(2S,3R)-3-(3-boronopropyl)-2-(2-piperidin-1-ylethyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@]1(CCN2CCCCC2)NCC[C@H]1CCCB(O)O
InChIInChI=1S/C15H29BN2O4/c19-14(20)15(7-12-18-10-2-1-3-11-18)13(6-9-17-15)5-4-8-16(21)22/h13,17,21-22H,1-12H2,(H,19,20)/t13-,15+/m1/s1
InChIKeyHXSRLJCBZDVBLE-HIFRSBDPSA-N
XLogP0.55
TPSA93.03 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.22
LogP ≤ 50.55
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,3R)-3-(3-boronopropyl)-2-(2-piperidin-1-ylethyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,3R)-3-(3-boronopropyl)-2-(2-piperidin-1-ylethyl)pyrrolidine-2-carboxylic acid (CID 164620702) is (2S,3R)-3-(3-boronopropyl)-2-(2-piperidin-1-ylethyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,3R)-3-(3-boronopropyl)-2-(2-piperidin-1-ylethyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,3R)-3-(3-boronopropyl)-2-(2-piperidin-1-ylethyl)pyrrolidine-2-carboxylic acid is O=C(O)[C@@]1(CCN2CCCCC2)NCC[C@H]1CCCB(O)O.
What is the InChIKey of (2S,3R)-3-(3-boronopropyl)-2-(2-piperidin-1-ylethyl)pyrrolidine-2-carboxylic acid?
The InChIKey is HXSRLJCBZDVBLE-HIFRSBDPSA-N. The full InChI is InChI=1S/C15H29BN2O4/c19-14(20)15(7-12-18-10-2-1-3-11-18)13(6-9-17-15)5-4-8-16(21)22/h13,17,21-22H,1-12H2,(H,19,20)/t13-,15+/m1/s1.
What are the key properties of (2S,3R)-3-(3-boronopropyl)-2-(2-piperidin-1-ylethyl)pyrrolidine-2-carboxylic acid?
(2S,3R)-3-(3-boronopropyl)-2-(2-piperidin-1-ylethyl)pyrrolidine-2-carboxylic acid has a molecular weight of 312.22 g/mol, XLogP of 0.55, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-(3-boronopropyl)-2-(2-piperidin-1-ylethyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 164620702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).