(1S,2S,5R)-1-(3-boronopropyl)-3,6-diazabicyclo[3.2.0]heptane-2-carboxylic acid

C9H17BN2O4 — CID 164616607

IUPAC(1S,2S,5R)-1-(3-boronopropyl)-3,6-diazabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESO=C(O)[C@H]1NC[C@@H]2NC[C@@]21CCCB(O)O
InChIInChI=1S/C9H17BN2O4/c13-8(14)7-9(2-1-3-10(15)16)5-12-6(9)4-11-7/h6-7,11-12,15-16H,1-5H2,(H,13,14)/t6-,7+,9-/m0/s1
InChIKeyVBPNHDTYMXWDKU-OOZYFLPDSA-N
MW228.06 g/mol
LogP-1.75
Rot. Bonds5

About (1S,2S,5R)-1-(3-boronopropyl)-3,6-diazabicyclo[3.2.0]heptane-2-carboxylic acid

(1S,2S,5R)-1-(3-boronopropyl)-3,6-diazabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 164616607) has the molecular formula C9H17BN2O4 and a molecular weight of 228.06 g/mol. Its IUPAC name is (1S,2S,5R)-1-(3-boronopropyl)-3,6-diazabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1S,2S,5R)-1-(3-boronopropyl)-3,6-diazabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID164616607
Molecular FormulaC9H17BN2O4
Molecular Weight228.06 g/mol
Exact Mass228.13
IUPAC Name(1S,2S,5R)-1-(3-boronopropyl)-3,6-diazabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESO=C(O)[C@H]1NC[C@@H]2NC[C@@]21CCCB(O)O
InChIInChI=1S/C9H17BN2O4/c13-8(14)7-9(2-1-3-10(15)16)5-12-6(9)4-11-7/h6-7,11-12,15-16H,1-5H2,(H,13,14)/t6-,7+,9-/m0/s1
InChIKeyVBPNHDTYMXWDKU-OOZYFLPDSA-N
XLogP-1.75
TPSA101.82 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.06
LogP ≤ 5-1.75
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 (1S,2S,5R)-1-(3-boronopropyl)-3,6-diazabicyclo[3.2.0]heptane-2-carboxylic acid?
The IUPAC name of (1S,2S,5R)-1-(3-boronopropyl)-3,6-diazabicyclo[3.2.0]heptane-2-carboxylic acid (CID 164616607) is (1S,2S,5R)-1-(3-boronopropyl)-3,6-diazabicyclo[3.2.0]heptane-2-carboxylic acid.
What is the SMILES notation for (1S,2S,5R)-1-(3-boronopropyl)-3,6-diazabicyclo[3.2.0]heptane-2-carboxylic acid?
The canonical SMILES for (1S,2S,5R)-1-(3-boronopropyl)-3,6-diazabicyclo[3.2.0]heptane-2-carboxylic acid is O=C(O)[C@H]1NC[C@@H]2NC[C@@]21CCCB(O)O.
What is the InChIKey of (1S,2S,5R)-1-(3-boronopropyl)-3,6-diazabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is VBPNHDTYMXWDKU-OOZYFLPDSA-N. The full InChI is InChI=1S/C9H17BN2O4/c13-8(14)7-9(2-1-3-10(15)16)5-12-6(9)4-11-7/h6-7,11-12,15-16H,1-5H2,(H,13,14)/t6-,7+,9-/m0/s1.
What are the key properties of (1S,2S,5R)-1-(3-boronopropyl)-3,6-diazabicyclo[3.2.0]heptane-2-carboxylic acid?
(1S,2S,5R)-1-(3-boronopropyl)-3,6-diazabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 228.06 g/mol, XLogP of -1.75, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5R)-1-(3-boronopropyl)-3,6-diazabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 164616607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).