[3-methyl-5-[6-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-1,2-oxazol-4-yl]methyl N-cyclopentyl-N-methylcarbamate

C24H34BN3O5 — CID 174050413

IUPAC[3-methyl-5-[6-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-1,2-oxazol-4-yl]methyl N-cyclopentyl-N-methylcarbamate
SMILESCc1nc(-c2onc(C)c2COC(=O)N(C)C2CCCC2)ccc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C24H34BN3O5/c1-15-18(14-30-22(29)28(7)17-10-8-9-11-17)21(31-27-15)20-13-12-19(16(2)26-20)25-32-23(3,4)24(5,6)33-25/h12-13,17H,8-11,14H2,1-7H3
InChIKeyGLXMOSJQCRFCAZ-UHFFFAOYSA-N
MW455.36 g/mol
LogP4.16
Rot. Bonds5

About [3-methyl-5-[6-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-1,2-oxazol-4-yl]methyl N-cyclopentyl-N-methylcarbamate

[3-methyl-5-[6-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-1,2-oxazol-4-yl]methyl N-cyclopentyl-N-methylcarbamate (PubChem CID 174050413) has the molecular formula C24H34BN3O5 and a molecular weight of 455.36 g/mol. Its IUPAC name is [3-methyl-5-[6-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-1,2-oxazol-4-yl]methyl N-cyclopentyl-N-methylcarbamate.

Molecular Properties

Compound Name[3-methyl-5-[6-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-1,2-oxazol-4-yl]methyl N-cyclopentyl-N-methylcarbamate
PubChem CID174050413
Molecular FormulaC24H34BN3O5
Molecular Weight455.36 g/mol
Exact Mass455.26
IUPAC Name[3-methyl-5-[6-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-1,2-oxazol-4-yl]methyl N-cyclopentyl-N-methylcarbamate
SMILESCc1nc(-c2onc(C)c2COC(=O)N(C)C2CCCC2)ccc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C24H34BN3O5/c1-15-18(14-30-22(29)28(7)17-10-8-9-11-17)21(31-27-15)20-13-12-19(16(2)26-20)25-32-23(3,4)24(5,6)33-25/h12-13,17H,8-11,14H2,1-7H3
InChIKeyGLXMOSJQCRFCAZ-UHFFFAOYSA-N
XLogP4.16
TPSA86.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.36
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze [3-methyl-5-[6-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-1,2-oxazol-4-yl]methyl N-cyclopentyl-N-methylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-methyl-5-[6-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-1,2-oxazol-4-yl]methyl N-cyclopentyl-N-methylcarbamate?
The IUPAC name of [3-methyl-5-[6-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-1,2-oxazol-4-yl]methyl N-cyclopentyl-N-methylcarbamate (CID 174050413) is [3-methyl-5-[6-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-1,2-oxazol-4-yl]methyl N-cyclopentyl-N-methylcarbamate.
What is the SMILES notation for [3-methyl-5-[6-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-1,2-oxazol-4-yl]methyl N-cyclopentyl-N-methylcarbamate?
The canonical SMILES for [3-methyl-5-[6-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-1,2-oxazol-4-yl]methyl N-cyclopentyl-N-methylcarbamate is Cc1nc(-c2onc(C)c2COC(=O)N(C)C2CCCC2)ccc1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of [3-methyl-5-[6-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-1,2-oxazol-4-yl]methyl N-cyclopentyl-N-methylcarbamate?
The InChIKey is GLXMOSJQCRFCAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34BN3O5/c1-15-18(14-30-22(29)28(7)17-10-8-9-11-17)21(31-27-15)20-13-12-19(16(2)26-20)25-32-23(3,4)24(5,6)33-25/h12-13,17H,8-11,14H2,1-7H3.
What are the key properties of [3-methyl-5-[6-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-1,2-oxazol-4-yl]methyl N-cyclopentyl-N-methylcarbamate?
[3-methyl-5-[6-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-1,2-oxazol-4-yl]methyl N-cyclopentyl-N-methylcarbamate has a molecular weight of 455.36 g/mol, XLogP of 4.16, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-5-[6-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-1,2-oxazol-4-yl]methyl N-cyclopentyl-N-methylcarbamate is sourced from PubChem (CID 174050413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).