3-[2-oxo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-pyridinyl]-N-propan-2-ylpropanamide

C17H27BN2O4 — CID 147414331

IUPAC3-[2-oxo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-pyridinyl]-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)CCn1cc(B2OC(C)(C)C(C)(C)O2)ccc1=O
InChIInChI=1S/C17H27BN2O4/c1-12(2)19-14(21)9-10-20-11-13(7-8-15(20)22)18-23-16(3,4)17(5,6)24-18/h7-8,11-12H,9-10H2,1-6H3,(H,19,21)
InChIKeyDRFKXMXAAIODQP-UHFFFAOYSA-N
MW334.23 g/mol
LogP1.06
Rot. Bonds5

About 3-[2-oxo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-pyridinyl]-N-propan-2-ylpropanamide

3-[2-oxo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-pyridinyl]-N-propan-2-ylpropanamide (PubChem CID 147414331) has the molecular formula C17H27BN2O4 and a molecular weight of 334.23 g/mol. Its IUPAC name is 3-[2-oxo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-pyridinyl]-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name3-[2-oxo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-pyridinyl]-N-propan-2-ylpropanamide
PubChem CID147414331
Molecular FormulaC17H27BN2O4
Molecular Weight334.23 g/mol
Exact Mass334.21
IUPAC Name3-[2-oxo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-pyridinyl]-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)CCn1cc(B2OC(C)(C)C(C)(C)O2)ccc1=O
InChIInChI=1S/C17H27BN2O4/c1-12(2)19-14(21)9-10-20-11-13(7-8-15(20)22)18-23-16(3,4)17(5,6)24-18/h7-8,11-12H,9-10H2,1-6H3,(H,19,21)
InChIKeyDRFKXMXAAIODQP-UHFFFAOYSA-N
XLogP1.06
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.23
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one
CID 170985682
N-[4-fluoro-3-[[2-oxo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-pyridinyl]methyl]phenyl]acetamide
CID 140931457
N-propan-2-yl-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-quinolin-1-yl]acetamide
CID 153329053
2-methyl-N-propan-2-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 164946099
4-hydroxy-3-methyl-1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]imidazol-2-one
CID 123776067
N-propan-2-yl-3-[3-[(propan-2-ylamino)methyl]pyrrol-1-yl]propanamide
CID 66405145
methyl N-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbamate
CID 140611419
1,2-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethane-1,2-dione
CID 68776148
tert-butyl N-[(2S)-1-oxo-1-(propan-2-ylamino)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-yl]carbamate
CID 140898727
2-(4-ethylpiperazin-1-yl)-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide
CID 91759497
2-[3-(5-chloro-2-oxo-1-pyridinyl)propanoylamino]pentanoic acid
CID 82031256
2-[2-(3-chloro-4-fluorophenyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,2-a]pyridin-3-yl]-N-propan-2-ylacetamide
CID 142722676

Frequently Asked Questions

What is the IUPAC name of 3-[2-oxo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-pyridinyl]-N-propan-2-ylpropanamide?
The IUPAC name of 3-[2-oxo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-pyridinyl]-N-propan-2-ylpropanamide (CID 147414331) is 3-[2-oxo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-pyridinyl]-N-propan-2-ylpropanamide.
What is the SMILES notation for 3-[2-oxo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-pyridinyl]-N-propan-2-ylpropanamide?
The canonical SMILES for 3-[2-oxo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-pyridinyl]-N-propan-2-ylpropanamide is CC(C)NC(=O)CCn1cc(B2OC(C)(C)C(C)(C)O2)ccc1=O.
What is the InChIKey of 3-[2-oxo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-pyridinyl]-N-propan-2-ylpropanamide?
The InChIKey is DRFKXMXAAIODQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27BN2O4/c1-12(2)19-14(21)9-10-20-11-13(7-8-15(20)22)18-23-16(3,4)17(5,6)24-18/h7-8,11-12H,9-10H2,1-6H3,(H,19,21).
What are the key properties of 3-[2-oxo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-pyridinyl]-N-propan-2-ylpropanamide?
3-[2-oxo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-pyridinyl]-N-propan-2-ylpropanamide has a molecular weight of 334.23 g/mol, XLogP of 1.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-oxo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-pyridinyl]-N-propan-2-ylpropanamide is sourced from PubChem (CID 147414331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).