[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepane-1-carbonyl]phenoxy]boronic acid

C17H25BN2O6 — CID 142768019

IUPAC[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepane-1-carbonyl]phenoxy]boronic acid
SMILESCC(C)(C)OC(=O)N1CCCN(C(=O)c2ccc(OB(O)O)cc2)CC1
InChIInChI=1S/C17H25BN2O6/c1-17(2,3)25-16(22)20-10-4-9-19(11-12-20)15(21)13-5-7-14(8-6-13)26-18(23)24/h5-8,23-24H,4,9-12H2,1-3H3
InChIKeyWDGUAGFSBXDSER-UHFFFAOYSA-N
MW364.21 g/mol
LogP1.12
Rot. Bonds3

About [4-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepane-1-carbonyl]phenoxy]boronic acid

[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepane-1-carbonyl]phenoxy]boronic acid (PubChem CID 142768019) has the molecular formula C17H25BN2O6 and a molecular weight of 364.21 g/mol. Its IUPAC name is [4-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepane-1-carbonyl]phenoxy]boronic acid.

Molecular Properties

Compound Name[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepane-1-carbonyl]phenoxy]boronic acid
PubChem CID142768019
Molecular FormulaC17H25BN2O6
Molecular Weight364.21 g/mol
Exact Mass364.18
IUPAC Name[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepane-1-carbonyl]phenoxy]boronic acid
SMILESCC(C)(C)OC(=O)N1CCCN(C(=O)c2ccc(OB(O)O)cc2)CC1
InChIInChI=1S/C17H25BN2O6/c1-17(2,3)25-16(22)20-10-4-9-19(11-12-20)15(21)13-5-7-14(8-6-13)26-18(23)24/h5-8,23-24H,4,9-12H2,1-3H3
InChIKeyWDGUAGFSBXDSER-UHFFFAOYSA-N
XLogP1.12
TPSA99.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.21
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]benzenesulfonic acid
CID 171488527
tert-butyl 4-(4-propylbenzoyl)piperazine-1-carboxylate
CID 52755296
tert-butyl azetidine-1-carboxylate iodide
CID 86693715
tert-butyl 4-(3-acetamidobenzoyl)-1,4-diazepane-1-carboxylate
CID 51123070
tert-butyl 4-(3-methoxy-4-nitrobenzoyl)piperazine-1-carboxylate
CID 86725397
ethyl 4-(4-tert-butylbenzoyl)-1,4-diazepane-1-carboxylate
CID 110798584
(2S)-2-amino-3-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]phenyl]propanoic acid
CID 21345433
tert-butyl 4-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoyl]piperazine-1-carboxylate
CID 31122195
tert-butyl 4-[4-[(4-fluorophenyl)sulfonylamino]benzoyl]piperazine-1-carboxylate
CID 41470918
tert-butyl 4-(4-bromo-3,5-dimethoxybenzoyl)piperazine-1-carboxylate
CID 31517536
tert-butyl 4-(3-acetyloxybenzoyl)piperazine-1-carboxylate
CID 67312875
tert-butyl 4-(3-aminothiophene-2-carbonyl)-1,4-diazepane-1-carboxylate
CID 104933216

Frequently Asked Questions

What is the IUPAC name of [4-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepane-1-carbonyl]phenoxy]boronic acid?
The IUPAC name of [4-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepane-1-carbonyl]phenoxy]boronic acid (CID 142768019) is [4-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepane-1-carbonyl]phenoxy]boronic acid.
What is the SMILES notation for [4-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepane-1-carbonyl]phenoxy]boronic acid?
The canonical SMILES for [4-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepane-1-carbonyl]phenoxy]boronic acid is CC(C)(C)OC(=O)N1CCCN(C(=O)c2ccc(OB(O)O)cc2)CC1.
What is the InChIKey of [4-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepane-1-carbonyl]phenoxy]boronic acid?
The InChIKey is WDGUAGFSBXDSER-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BN2O6/c1-17(2,3)25-16(22)20-10-4-9-19(11-12-20)15(21)13-5-7-14(8-6-13)26-18(23)24/h5-8,23-24H,4,9-12H2,1-3H3.
What are the key properties of [4-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepane-1-carbonyl]phenoxy]boronic acid?
[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepane-1-carbonyl]phenoxy]boronic acid has a molecular weight of 364.21 g/mol, XLogP of 1.12, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepane-1-carbonyl]phenoxy]boronic acid is sourced from PubChem (CID 142768019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).