(1R,3S,4R,5R)-4-(3-boronopropyl)-4-methyl-2-azabicyclo[3.2.0]heptane-3-carboxylic acid

C11H20BNO4 — CID 164618604

IUPAC(1R,3S,4R,5R)-4-(3-boronopropyl)-4-methyl-2-azabicyclo[3.2.0]heptane-3-carboxylic acid
SMILESC[C@]1(CCCB(O)O)[C@@H](C(=O)O)N[C@@H]2CC[C@@H]21
InChIInChI=1S/C11H20BNO4/c1-11(5-2-6-12(16)17)7-3-4-8(7)13-9(11)10(14)15/h7-9,13,16-17H,2-6H2,1H3,(H,14,15)/t7-,8+,9+,11+/m0/s1
InChIKeyRTIXQPQJAUDDDI-YSSBGUOXSA-N
MW241.10 g/mol
LogP0.08
Rot. Bonds5

About (1R,3S,4R,5R)-4-(3-boronopropyl)-4-methyl-2-azabicyclo[3.2.0]heptane-3-carboxylic acid

(1R,3S,4R,5R)-4-(3-boronopropyl)-4-methyl-2-azabicyclo[3.2.0]heptane-3-carboxylic acid (PubChem CID 164618604) has the molecular formula C11H20BNO4 and a molecular weight of 241.10 g/mol. Its IUPAC name is (1R,3S,4R,5R)-4-(3-boronopropyl)-4-methyl-2-azabicyclo[3.2.0]heptane-3-carboxylic acid.

Molecular Properties

Compound Name(1R,3S,4R,5R)-4-(3-boronopropyl)-4-methyl-2-azabicyclo[3.2.0]heptane-3-carboxylic acid
PubChem CID164618604
Molecular FormulaC11H20BNO4
Molecular Weight241.10 g/mol
Exact Mass241.15
IUPAC Name(1R,3S,4R,5R)-4-(3-boronopropyl)-4-methyl-2-azabicyclo[3.2.0]heptane-3-carboxylic acid
SMILESC[C@]1(CCCB(O)O)[C@@H](C(=O)O)N[C@@H]2CC[C@@H]21
InChIInChI=1S/C11H20BNO4/c1-11(5-2-6-12(16)17)7-3-4-8(7)13-9(11)10(14)15/h7-9,13,16-17H,2-6H2,1H3,(H,14,15)/t7-,8+,9+,11+/m0/s1
InChIKeyRTIXQPQJAUDDDI-YSSBGUOXSA-N
XLogP0.08
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.10
LogP ≤ 50.08
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 (1R,3S,4R,5R)-4-(3-boronopropyl)-4-methyl-2-azabicyclo[3.2.0]heptane-3-carboxylic acid?
The IUPAC name of (1R,3S,4R,5R)-4-(3-boronopropyl)-4-methyl-2-azabicyclo[3.2.0]heptane-3-carboxylic acid (CID 164618604) is (1R,3S,4R,5R)-4-(3-boronopropyl)-4-methyl-2-azabicyclo[3.2.0]heptane-3-carboxylic acid.
What is the SMILES notation for (1R,3S,4R,5R)-4-(3-boronopropyl)-4-methyl-2-azabicyclo[3.2.0]heptane-3-carboxylic acid?
The canonical SMILES for (1R,3S,4R,5R)-4-(3-boronopropyl)-4-methyl-2-azabicyclo[3.2.0]heptane-3-carboxylic acid is C[C@]1(CCCB(O)O)[C@@H](C(=O)O)N[C@@H]2CC[C@@H]21.
What is the InChIKey of (1R,3S,4R,5R)-4-(3-boronopropyl)-4-methyl-2-azabicyclo[3.2.0]heptane-3-carboxylic acid?
The InChIKey is RTIXQPQJAUDDDI-YSSBGUOXSA-N. The full InChI is InChI=1S/C11H20BNO4/c1-11(5-2-6-12(16)17)7-3-4-8(7)13-9(11)10(14)15/h7-9,13,16-17H,2-6H2,1H3,(H,14,15)/t7-,8+,9+,11+/m0/s1.
What are the key properties of (1R,3S,4R,5R)-4-(3-boronopropyl)-4-methyl-2-azabicyclo[3.2.0]heptane-3-carboxylic acid?
(1R,3S,4R,5R)-4-(3-boronopropyl)-4-methyl-2-azabicyclo[3.2.0]heptane-3-carboxylic acid has a molecular weight of 241.10 g/mol, XLogP of 0.08, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4R,5R)-4-(3-boronopropyl)-4-methyl-2-azabicyclo[3.2.0]heptane-3-carboxylic acid is sourced from PubChem (CID 164618604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).