N-(oxolan-3-ylmethyl)-2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide

C19H28BNO4 — CID 172876271

IUPACN-(oxolan-3-ylmethyl)-2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide
SMILESCC1(C)OB(c2ccccc2CC(=O)NCC2CCOC2)OC1(C)C
InChIInChI=1S/C19H28BNO4/c1-18(2)19(3,4)25-20(24-18)16-8-6-5-7-15(16)11-17(22)21-12-14-9-10-23-13-14/h5-8,14H,9-13H2,1-4H3,(H,21,22)
InChIKeyFSDIKMKPVBXREU-UHFFFAOYSA-N
MW345.25 g/mol
LogP1.68
Rot. Bonds5

About N-(oxolan-3-ylmethyl)-2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide

N-(oxolan-3-ylmethyl)-2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide (PubChem CID 172876271) has the molecular formula C19H28BNO4 and a molecular weight of 345.25 g/mol. Its IUPAC name is N-(oxolan-3-ylmethyl)-2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide.

Molecular Properties

Compound NameN-(oxolan-3-ylmethyl)-2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide
PubChem CID172876271
Molecular FormulaC19H28BNO4
Molecular Weight345.25 g/mol
Exact Mass345.21
IUPAC NameN-(oxolan-3-ylmethyl)-2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide
SMILESCC1(C)OB(c2ccccc2CC(=O)NCC2CCOC2)OC1(C)C
InChIInChI=1S/C19H28BNO4/c1-18(2)19(3,4)25-20(24-18)16-8-6-5-7-15(16)11-17(22)21-12-14-9-10-23-13-14/h5-8,14H,9-13H2,1-4H3,(H,21,22)
InChIKeyFSDIKMKPVBXREU-UHFFFAOYSA-N
XLogP1.68
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.25
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(oxolan-3-ylmethyl)-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide
CID 172876272
1-methyl-3-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]urea
CID 164643922
[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl N-[3-[(3-sulfanylpropanoylamino)methyl]cyclopentyl]carbamate
CID 123159779
3-ethyl-N-[[(3S)-oxolan-3-yl]methyl]pyridine-2-carboxamide
CID 169269388
2-methyl-4-oxo-4-(oxolan-3-ylmethylamino)-2-phenylbutanoic acid
CID 60919544
2-methyl-N-(oxolan-3-ylmethyl)propanamide
CID 60757135
6-fluoro-N-(oxolan-3-ylmethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
CID 150118868
1-[2-(ethoxymethyl)phenyl]-3-[[(3R)-oxolan-3-yl]methyl]urea
CID 94198923
1-(naphthalen-2-ylmethyl)-3-[[(3R)-oxolan-3-yl]methyl]urea
CID 95762758
2-ethyl-5-(oxolan-3-ylmethylcarbamoyl)benzenesulfonyl chloride
CID 65396832
N-(cyclopropylmethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 11483451
1-(oxolan-3-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]methanamine
CID 60921002

Frequently Asked Questions

What is the IUPAC name of N-(oxolan-3-ylmethyl)-2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide?
The IUPAC name of N-(oxolan-3-ylmethyl)-2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide (CID 172876271) is N-(oxolan-3-ylmethyl)-2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide.
What is the SMILES notation for N-(oxolan-3-ylmethyl)-2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide?
The canonical SMILES for N-(oxolan-3-ylmethyl)-2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide is CC1(C)OB(c2ccccc2CC(=O)NCC2CCOC2)OC1(C)C.
What is the InChIKey of N-(oxolan-3-ylmethyl)-2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide?
The InChIKey is FSDIKMKPVBXREU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28BNO4/c1-18(2)19(3,4)25-20(24-18)16-8-6-5-7-15(16)11-17(22)21-12-14-9-10-23-13-14/h5-8,14H,9-13H2,1-4H3,(H,21,22).
What are the key properties of N-(oxolan-3-ylmethyl)-2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide?
N-(oxolan-3-ylmethyl)-2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide has a molecular weight of 345.25 g/mol, XLogP of 1.68, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(oxolan-3-ylmethyl)-2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide is sourced from PubChem (CID 172876271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).