2-cyclopropylacetic acid;(2,6-dimethyl-4-pyridinyl)boronic acid;phenylboronic acid

C18H25B2NO6 — CID 161165407

IUPAC2-cyclopropylacetic acid;(2,6-dimethyl-4-pyridinyl)boronic acid;phenylboronic acid
SMILESCc1cc(B(O)O)cc(C)n1.O=C(O)CC1CC1.OB(O)c1ccccc1
InChIInChI=1S/C7H10BNO2.C6H7BO2.C5H8O2/c1-5-3-7(8(10)11)4-6(2)9-5;8-7(9)6-4-2-1-3-5-6;6-5(7)3-4-1-2-4/h3-4,10-11H,1-2H3;1-5,8-9H;4H,1-3H2,(H,6,7)
InChIKeyUQLRFZXESASMJT-UHFFFAOYSA-N
MW373.02 g/mol
LogP-0.38
Rot. Bonds4

About 2-cyclopropylacetic acid;(2,6-dimethyl-4-pyridinyl)boronic acid;phenylboronic acid

2-cyclopropylacetic acid;(2,6-dimethyl-4-pyridinyl)boronic acid;phenylboronic acid (PubChem CID 161165407) has the molecular formula C18H25B2NO6 and a molecular weight of 373.02 g/mol. Its IUPAC name is 2-cyclopropylacetic acid;(2,6-dimethyl-4-pyridinyl)boronic acid;phenylboronic acid.

Molecular Properties

Compound Name2-cyclopropylacetic acid;(2,6-dimethyl-4-pyridinyl)boronic acid;phenylboronic acid
PubChem CID161165407
Molecular FormulaC18H25B2NO6
Molecular Weight373.02 g/mol
Exact Mass373.19
IUPAC Name2-cyclopropylacetic acid;(2,6-dimethyl-4-pyridinyl)boronic acid;phenylboronic acid
SMILESCc1cc(B(O)O)cc(C)n1.O=C(O)CC1CC1.OB(O)c1ccccc1
InChIInChI=1S/C7H10BNO2.C6H7BO2.C5H8O2/c1-5-3-7(8(10)11)4-6(2)9-5;8-7(9)6-4-2-1-3-5-6;6-5(7)3-4-1-2-4/h3-4,10-11H,1-2H3;1-5,8-9H;4H,1-3H2,(H,6,7)
InChIKeyUQLRFZXESASMJT-UHFFFAOYSA-N
XLogP-0.38
TPSA131.11 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.02
LogP ≤ 5-0.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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 2-cyclopropylacetic acid;(2,6-dimethyl-4-pyridinyl)boronic acid;phenylboronic acid?
The IUPAC name of 2-cyclopropylacetic acid;(2,6-dimethyl-4-pyridinyl)boronic acid;phenylboronic acid (CID 161165407) is 2-cyclopropylacetic acid;(2,6-dimethyl-4-pyridinyl)boronic acid;phenylboronic acid.
What is the SMILES notation for 2-cyclopropylacetic acid;(2,6-dimethyl-4-pyridinyl)boronic acid;phenylboronic acid?
The canonical SMILES for 2-cyclopropylacetic acid;(2,6-dimethyl-4-pyridinyl)boronic acid;phenylboronic acid is Cc1cc(B(O)O)cc(C)n1.O=C(O)CC1CC1.OB(O)c1ccccc1.
What is the InChIKey of 2-cyclopropylacetic acid;(2,6-dimethyl-4-pyridinyl)boronic acid;phenylboronic acid?
The InChIKey is UQLRFZXESASMJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10BNO2.C6H7BO2.C5H8O2/c1-5-3-7(8(10)11)4-6(2)9-5;8-7(9)6-4-2-1-3-5-6;6-5(7)3-4-1-2-4/h3-4,10-11H,1-2H3;1-5,8-9H;4H,1-3H2,(H,6,7).
What are the key properties of 2-cyclopropylacetic acid;(2,6-dimethyl-4-pyridinyl)boronic acid;phenylboronic acid?
2-cyclopropylacetic acid;(2,6-dimethyl-4-pyridinyl)boronic acid;phenylboronic acid has a molecular weight of 373.02 g/mol, XLogP of -0.38, 4 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropylacetic acid;(2,6-dimethyl-4-pyridinyl)boronic acid;phenylboronic acid is sourced from PubChem (CID 161165407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).