(1S,5S)-5-(3-boronopropyl)-2-azabicyclo[3.2.0]heptane-1-carboxylic acid

C10H18BNO4 — CID 164616701

IUPAC(1S,5S)-5-(3-boronopropyl)-2-azabicyclo[3.2.0]heptane-1-carboxylic acid
SMILESO=C(O)[C@]12CC[C@@]1(CCCB(O)O)CCN2
InChIInChI=1S/C10H18BNO4/c13-8(14)10-4-3-9(10,5-7-12-10)2-1-6-11(15)16/h12,15-16H,1-7H2,(H,13,14)/t9-,10+/m0/s1
InChIKeyNSHBQGBITTZRSF-VHSXEESVSA-N
MW227.07 g/mol
LogP-0.16
Rot. Bonds5

About (1S,5S)-5-(3-boronopropyl)-2-azabicyclo[3.2.0]heptane-1-carboxylic acid

(1S,5S)-5-(3-boronopropyl)-2-azabicyclo[3.2.0]heptane-1-carboxylic acid (PubChem CID 164616701) has the molecular formula C10H18BNO4 and a molecular weight of 227.07 g/mol. Its IUPAC name is (1S,5S)-5-(3-boronopropyl)-2-azabicyclo[3.2.0]heptane-1-carboxylic acid.

Molecular Properties

Compound Name(1S,5S)-5-(3-boronopropyl)-2-azabicyclo[3.2.0]heptane-1-carboxylic acid
PubChem CID164616701
Molecular FormulaC10H18BNO4
Molecular Weight227.07 g/mol
Exact Mass227.13
IUPAC Name(1S,5S)-5-(3-boronopropyl)-2-azabicyclo[3.2.0]heptane-1-carboxylic acid
SMILESO=C(O)[C@]12CC[C@@]1(CCCB(O)O)CCN2
InChIInChI=1S/C10H18BNO4/c13-8(14)10-4-3-9(10,5-7-12-10)2-1-6-11(15)16/h12,15-16H,1-7H2,(H,13,14)/t9-,10+/m0/s1
InChIKeyNSHBQGBITTZRSF-VHSXEESVSA-N
XLogP-0.16
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.07
LogP ≤ 5-0.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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 (1S,5S)-5-(3-boronopropyl)-2-azabicyclo[3.2.0]heptane-1-carboxylic acid?
The IUPAC name of (1S,5S)-5-(3-boronopropyl)-2-azabicyclo[3.2.0]heptane-1-carboxylic acid (CID 164616701) is (1S,5S)-5-(3-boronopropyl)-2-azabicyclo[3.2.0]heptane-1-carboxylic acid.
What is the SMILES notation for (1S,5S)-5-(3-boronopropyl)-2-azabicyclo[3.2.0]heptane-1-carboxylic acid?
The canonical SMILES for (1S,5S)-5-(3-boronopropyl)-2-azabicyclo[3.2.0]heptane-1-carboxylic acid is O=C(O)[C@]12CC[C@@]1(CCCB(O)O)CCN2.
What is the InChIKey of (1S,5S)-5-(3-boronopropyl)-2-azabicyclo[3.2.0]heptane-1-carboxylic acid?
The InChIKey is NSHBQGBITTZRSF-VHSXEESVSA-N. The full InChI is InChI=1S/C10H18BNO4/c13-8(14)10-4-3-9(10,5-7-12-10)2-1-6-11(15)16/h12,15-16H,1-7H2,(H,13,14)/t9-,10+/m0/s1.
What are the key properties of (1S,5S)-5-(3-boronopropyl)-2-azabicyclo[3.2.0]heptane-1-carboxylic acid?
(1S,5S)-5-(3-boronopropyl)-2-azabicyclo[3.2.0]heptane-1-carboxylic acid has a molecular weight of 227.07 g/mol, XLogP of -0.16, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-5-(3-boronopropyl)-2-azabicyclo[3.2.0]heptane-1-carboxylic acid is sourced from PubChem (CID 164616701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).