N-[3-amino-3-oxo-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]butanamide

C13H25BN2O4 — CID 164574492

IUPACN-[3-amino-3-oxo-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]butanamide
SMILESCCCC(=O)NC(CC(N)=O)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C13H25BN2O4/c1-6-7-11(18)16-9(8-10(15)17)14-19-12(2,3)13(4,5)20-14/h9H,6-8H2,1-5H3,(H2,15,17)(H,16,18)
InChIKeyVECBIWQXTMAFFI-UHFFFAOYSA-N
MW284.17 g/mol
LogP0.78
Rot. Bonds6

About N-[3-amino-3-oxo-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]butanamide

N-[3-amino-3-oxo-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]butanamide (PubChem CID 164574492) has the molecular formula C13H25BN2O4 and a molecular weight of 284.17 g/mol. Its IUPAC name is N-[3-amino-3-oxo-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]butanamide.

Molecular Properties

Compound NameN-[3-amino-3-oxo-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]butanamide
PubChem CID164574492
Molecular FormulaC13H25BN2O4
Molecular Weight284.17 g/mol
Exact Mass284.19
IUPAC NameN-[3-amino-3-oxo-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]butanamide
SMILESCCCC(=O)NC(CC(N)=O)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C13H25BN2O4/c1-6-7-11(18)16-9(8-10(15)17)14-19-12(2,3)13(4,5)20-14/h9H,6-8H2,1-5H3,(H2,15,17)(H,16,18)
InChIKeyVECBIWQXTMAFFI-UHFFFAOYSA-N
XLogP0.78
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.17
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(1R)-3-amino-3-oxo-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-2,2,4,4-tetramethylpentanamide
CID 164574482
[(1S)-3-amino-1-(butanoylamino)-3-oxopropyl]boronic acid;[(1S)-3-amino-1-(naphthalene-2-carbonylamino)-3-oxopropyl]boronic acid;[(1S)-3-amino-3-oxo-1-[(4-phenylbenzoyl)amino]propyl]boronic acid;[(1S)-3-amino-3-oxo-1-(4-phenylbutanoylamino)propyl]boronic acid;[(1S)-3-amino-3-oxo-1-(propanoylamino)propyl]boronic acid;N-[(1R)-3-amino-3-oxo-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-4-phenylbutanamide
CID 167670596
methyl N-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentyl]carbamate
CID 10564024
N-[(2R)-1-amino-1-oxopropan-2-yl]butanamide
CID 54110104
ethyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 162409571
N-(3-amino-3-oxo-1-phenylpropyl)butanamide
CID 44600497
6-[[2-[(1R)-3-amino-1-benzamido-3-oxopropyl]-4,5,5-trimethyl-1,3,2-dioxaborolan-4-yl]methyl]-N-[(1R)-3-amino-3-oxo-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]naphthalene-2-carboxamide
CID 164574468
ethyl 3-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butanoate
CID 75487151
3-cyclohexyl-N-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanamide
CID 42636595
CID 158833027
CID 158833027
ethane;N-propan-2-ylbutanamide
CID 169175258
4-amino-4-oxo-2-(pentanoylamino)butanoic acid
CID 43175996

Frequently Asked Questions

What is the IUPAC name of N-[3-amino-3-oxo-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]butanamide?
The IUPAC name of N-[3-amino-3-oxo-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]butanamide (CID 164574492) is N-[3-amino-3-oxo-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]butanamide.
What is the SMILES notation for N-[3-amino-3-oxo-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]butanamide?
The canonical SMILES for N-[3-amino-3-oxo-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]butanamide is CCCC(=O)NC(CC(N)=O)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of N-[3-amino-3-oxo-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]butanamide?
The InChIKey is VECBIWQXTMAFFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25BN2O4/c1-6-7-11(18)16-9(8-10(15)17)14-19-12(2,3)13(4,5)20-14/h9H,6-8H2,1-5H3,(H2,15,17)(H,16,18).
What are the key properties of N-[3-amino-3-oxo-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]butanamide?
N-[3-amino-3-oxo-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]butanamide has a molecular weight of 284.17 g/mol, XLogP of 0.78, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-amino-3-oxo-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]butanamide is sourced from PubChem (CID 164574492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).