[(2R)-1-[2-(azetidin-3-ylamino)acetyl]pyrrolidin-2-yl]boronic acid

C9H18BN3O3 — CID 11241629

IUPAC[(2R)-1-[2-(azetidin-3-ylamino)acetyl]pyrrolidin-2-yl]boronic acid
SMILESO=C(CNC1CNC1)N1CCC[C@H]1B(O)O
InChIInChI=1S/C9H18BN3O3/c14-9(6-12-7-4-11-5-7)13-3-1-2-8(13)10(15)16/h7-8,11-12,15-16H,1-6H2/t8-/m0/s1
InChIKeyCJWDFUOGZYQRNU-QMMMGPOBSA-N
MW227.07 g/mol
LogP-2.45
Rot. Bonds4

About [(2R)-1-[2-(azetidin-3-ylamino)acetyl]pyrrolidin-2-yl]boronic acid

[(2R)-1-[2-(azetidin-3-ylamino)acetyl]pyrrolidin-2-yl]boronic acid (PubChem CID 11241629) has the molecular formula C9H18BN3O3 and a molecular weight of 227.07 g/mol. Its IUPAC name is [(2R)-1-[2-(azetidin-3-ylamino)acetyl]pyrrolidin-2-yl]boronic acid.

Molecular Properties

Compound Name[(2R)-1-[2-(azetidin-3-ylamino)acetyl]pyrrolidin-2-yl]boronic acid
PubChem CID11241629
Molecular FormulaC9H18BN3O3
Molecular Weight227.07 g/mol
Exact Mass227.14
IUPAC Name[(2R)-1-[2-(azetidin-3-ylamino)acetyl]pyrrolidin-2-yl]boronic acid
SMILESO=C(CNC1CNC1)N1CCC[C@H]1B(O)O
InChIInChI=1S/C9H18BN3O3/c14-9(6-12-7-4-11-5-7)13-3-1-2-8(13)10(15)16/h7-8,11-12,15-16H,1-6H2/t8-/m0/s1
InChIKeyCJWDFUOGZYQRNU-QMMMGPOBSA-N
XLogP-2.45
TPSA84.83 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.07
LogP ≤ 5-2.45
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 [(2R)-1-[2-(azetidin-3-ylamino)acetyl]pyrrolidin-2-yl]boronic acid?
The IUPAC name of [(2R)-1-[2-(azetidin-3-ylamino)acetyl]pyrrolidin-2-yl]boronic acid (CID 11241629) is [(2R)-1-[2-(azetidin-3-ylamino)acetyl]pyrrolidin-2-yl]boronic acid.
What is the SMILES notation for [(2R)-1-[2-(azetidin-3-ylamino)acetyl]pyrrolidin-2-yl]boronic acid?
The canonical SMILES for [(2R)-1-[2-(azetidin-3-ylamino)acetyl]pyrrolidin-2-yl]boronic acid is O=C(CNC1CNC1)N1CCC[C@H]1B(O)O.
What is the InChIKey of [(2R)-1-[2-(azetidin-3-ylamino)acetyl]pyrrolidin-2-yl]boronic acid?
The InChIKey is CJWDFUOGZYQRNU-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H18BN3O3/c14-9(6-12-7-4-11-5-7)13-3-1-2-8(13)10(15)16/h7-8,11-12,15-16H,1-6H2/t8-/m0/s1.
What are the key properties of [(2R)-1-[2-(azetidin-3-ylamino)acetyl]pyrrolidin-2-yl]boronic acid?
[(2R)-1-[2-(azetidin-3-ylamino)acetyl]pyrrolidin-2-yl]boronic acid has a molecular weight of 227.07 g/mol, XLogP of -2.45, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[2-(azetidin-3-ylamino)acetyl]pyrrolidin-2-yl]boronic acid is sourced from PubChem (CID 11241629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).