[4-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl 2,2-dimethylpropanoate

C24H38BNO6 — CID 163735401

IUPAC[4-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl 2,2-dimethylpropanoate
SMILESCc1cc(B2OC(C)(C)C(C)(C)O2)c(COC(=O)C(C)(C)C)cc1NC(=O)OC(C)(C)C
InChIInChI=1S/C24H38BNO6/c1-15-12-17(25-31-23(8,9)24(10,11)32-25)16(14-29-19(27)21(2,3)4)13-18(15)26-20(28)30-22(5,6)7/h12-13H,14H2,1-11H3,(H,26,28)
InChIKeyLDDNKKHAFCTASV-UHFFFAOYSA-N
MW447.38 g/mol
LogP4.73
Rot. Bonds4

About [4-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl 2,2-dimethylpropanoate

[4-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl 2,2-dimethylpropanoate (PubChem CID 163735401) has the molecular formula C24H38BNO6 and a molecular weight of 447.38 g/mol. Its IUPAC name is [4-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[4-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl 2,2-dimethylpropanoate
PubChem CID163735401
Molecular FormulaC24H38BNO6
Molecular Weight447.38 g/mol
Exact Mass447.28
IUPAC Name[4-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl 2,2-dimethylpropanoate
SMILESCc1cc(B2OC(C)(C)C(C)(C)O2)c(COC(=O)C(C)(C)C)cc1NC(=O)OC(C)(C)C
InChIInChI=1S/C24H38BNO6/c1-15-12-17(25-31-23(8,9)24(10,11)32-25)16(14-29-19(27)21(2,3)4)13-18(15)26-20(28)30-22(5,6)7/h12-13H,14H2,1-11H3,(H,26,28)
InChIKeyLDDNKKHAFCTASV-UHFFFAOYSA-N
XLogP4.73
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.38
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [4-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl 2,2-dimethylpropanoate with MolForge

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Related Compounds

tert-butyl N-[2,5-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate
CID 170903285
[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl 2,2-dimethylpropanoate
CID 153012933
ethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 66893444
tert-butyl N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]carbamate
CID 56973310
tert-butyl N-[5-cyano-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate
CID 168926547
tert-butyl N-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]carbamate
CID 53398548
tert-butyl N-(4-hydroxy-2,5-dimethylphenyl)carbamate
CID 10609921
tert-butyl N-[5-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamate
CID 53398375
tert-butyl N-[5-ethyl-1-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]carbamate
CID 170902892
tert-butyl N-[5-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]carbamate
CID 53398510
tert-butyl N-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate
CID 123566477
tert-butyl N-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamate
CID 176894691

Frequently Asked Questions

What is the IUPAC name of [4-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [4-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl 2,2-dimethylpropanoate (CID 163735401) is [4-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [4-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [4-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl 2,2-dimethylpropanoate is Cc1cc(B2OC(C)(C)C(C)(C)O2)c(COC(=O)C(C)(C)C)cc1NC(=O)OC(C)(C)C.
What is the InChIKey of [4-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl 2,2-dimethylpropanoate?
The InChIKey is LDDNKKHAFCTASV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38BNO6/c1-15-12-17(25-31-23(8,9)24(10,11)32-25)16(14-29-19(27)21(2,3)4)13-18(15)26-20(28)30-22(5,6)7/h12-13H,14H2,1-11H3,(H,26,28).
What are the key properties of [4-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl 2,2-dimethylpropanoate?
[4-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl 2,2-dimethylpropanoate has a molecular weight of 447.38 g/mol, XLogP of 4.73, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 163735401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).