(2R,5S)-2-(3-boronopropyl)-1,4-diazocane-5-carboxylic acid

C10H21BN2O4 — CID 174137011

IUPAC(2R,5S)-2-(3-boronopropyl)-1,4-diazocane-5-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN[C@H](CCCB(O)O)CN1
InChIInChI=1S/C10H21BN2O4/c14-10(15)9-4-2-6-12-8(7-13-9)3-1-5-11(16)17/h8-9,12-13,16-17H,1-7H2,(H,14,15)/t8-,9+/m1/s1
InChIKeyAGGBJWKJBHLDRR-BDAKNGLRSA-N
MW244.10 g/mol
LogP-0.97
Rot. Bonds5

About (2R,5S)-2-(3-boronopropyl)-1,4-diazocane-5-carboxylic acid

(2R,5S)-2-(3-boronopropyl)-1,4-diazocane-5-carboxylic acid (PubChem CID 174137011) has the molecular formula C10H21BN2O4 and a molecular weight of 244.10 g/mol. Its IUPAC name is (2R,5S)-2-(3-boronopropyl)-1,4-diazocane-5-carboxylic acid.

Molecular Properties

Compound Name(2R,5S)-2-(3-boronopropyl)-1,4-diazocane-5-carboxylic acid
PubChem CID174137011
Molecular FormulaC10H21BN2O4
Molecular Weight244.10 g/mol
Exact Mass244.16
IUPAC Name(2R,5S)-2-(3-boronopropyl)-1,4-diazocane-5-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN[C@H](CCCB(O)O)CN1
InChIInChI=1S/C10H21BN2O4/c14-10(15)9-4-2-6-12-8(7-13-9)3-1-5-11(16)17/h8-9,12-13,16-17H,1-7H2,(H,14,15)/t8-,9+/m1/s1
InChIKeyAGGBJWKJBHLDRR-BDAKNGLRSA-N
XLogP-0.97
TPSA101.82 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.10
LogP ≤ 5-0.97
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 (2R,5S)-2-(3-boronopropyl)-1,4-diazocane-5-carboxylic acid?
The IUPAC name of (2R,5S)-2-(3-boronopropyl)-1,4-diazocane-5-carboxylic acid (CID 174137011) is (2R,5S)-2-(3-boronopropyl)-1,4-diazocane-5-carboxylic acid.
What is the SMILES notation for (2R,5S)-2-(3-boronopropyl)-1,4-diazocane-5-carboxylic acid?
The canonical SMILES for (2R,5S)-2-(3-boronopropyl)-1,4-diazocane-5-carboxylic acid is O=C(O)[C@@H]1CCCN[C@H](CCCB(O)O)CN1.
What is the InChIKey of (2R,5S)-2-(3-boronopropyl)-1,4-diazocane-5-carboxylic acid?
The InChIKey is AGGBJWKJBHLDRR-BDAKNGLRSA-N. The full InChI is InChI=1S/C10H21BN2O4/c14-10(15)9-4-2-6-12-8(7-13-9)3-1-5-11(16)17/h8-9,12-13,16-17H,1-7H2,(H,14,15)/t8-,9+/m1/s1.
What are the key properties of (2R,5S)-2-(3-boronopropyl)-1,4-diazocane-5-carboxylic acid?
(2R,5S)-2-(3-boronopropyl)-1,4-diazocane-5-carboxylic acid has a molecular weight of 244.10 g/mol, XLogP of -0.97, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-2-(3-boronopropyl)-1,4-diazocane-5-carboxylic acid is sourced from PubChem (CID 174137011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).