[4-[[butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]boronic acid

C16H26BNO4 — CID 70646200

IUPAC[4-[[butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]boronic acid
SMILESCCCCN(Cc1ccc(B(O)O)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C16H26BNO4/c1-5-6-11-18(15(19)22-16(2,3)4)12-13-7-9-14(10-8-13)17(20)21/h7-10,20-21H,5-6,11-12H2,1-4H3
InChIKeyBGQRFFLZBQZAEY-UHFFFAOYSA-N
MW307.20 g/mol
LogP1.90
Rot. Bonds6

About [4-[[butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]boronic acid

[4-[[butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]boronic acid (PubChem CID 70646200) has the molecular formula C16H26BNO4 and a molecular weight of 307.20 g/mol. Its IUPAC name is [4-[[butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]boronic acid.

Molecular Properties

Compound Name[4-[[butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]boronic acid
PubChem CID70646200
Molecular FormulaC16H26BNO4
Molecular Weight307.20 g/mol
Exact Mass307.20
IUPAC Name[4-[[butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]boronic acid
SMILESCCCCN(Cc1ccc(B(O)O)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C16H26BNO4/c1-5-6-11-18(15(19)22-16(2,3)4)12-13-7-9-14(10-8-13)17(20)21/h7-10,20-21H,5-6,11-12H2,1-4H3
InChIKeyBGQRFFLZBQZAEY-UHFFFAOYSA-N
XLogP1.90
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.20
LogP ≤ 51.90
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

[4-[[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]methyl]phenyl]boronic acid
CID 66581864
tert-butyl N-butyl-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate
CID 70646195
[4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]phenyl]boronic acid
CID 58343957
tert-butyl N-[[4-(aminomethyl)phenyl]methyl]-N-[4-(dipropylamino)butyl]carbamate
CID 66941409
tert-butyl N-[(3,4-dihydroxyphenyl)methyl]-N-hexylcarbamate
CID 142731263
tert-butyl N-benzyl-N-(3-hydroxypropyl)carbamate
CID 10015720
[4-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]phenyl]boronic acid
CID 74889329
tert-butyl N-benzyl-N-[6-[6-hydroxyhexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexyl]carbamate
CID 22006348
5-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid
CID 22006392
[4-[[[(2Z)-2-hydrazinylidene-3-iminopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]boronic acid
CID 59243374
tert-butyl N,N-dipentylcarbamate
CID 65142743
tert-butyl N-butyl-N-[[3-[(cyclopropylamino)methyl]-5-ethylphenyl]methyl]carbamate;ethane
CID 143499826

Frequently Asked Questions

What is the IUPAC name of [4-[[butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]boronic acid?
The IUPAC name of [4-[[butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]boronic acid (CID 70646200) is [4-[[butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]boronic acid.
What is the SMILES notation for [4-[[butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]boronic acid?
The canonical SMILES for [4-[[butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]boronic acid is CCCCN(Cc1ccc(B(O)O)cc1)C(=O)OC(C)(C)C.
What is the InChIKey of [4-[[butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]boronic acid?
The InChIKey is BGQRFFLZBQZAEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26BNO4/c1-5-6-11-18(15(19)22-16(2,3)4)12-13-7-9-14(10-8-13)17(20)21/h7-10,20-21H,5-6,11-12H2,1-4H3.
What are the key properties of [4-[[butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]boronic acid?
[4-[[butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]boronic acid has a molecular weight of 307.20 g/mol, XLogP of 1.90, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]boronic acid is sourced from PubChem (CID 70646200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).