tert-butyl N-[2-methyl-1-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]butyl]carbamate

C23H38BNO5 — CID 123485236

IUPACtert-butyl N-[2-methyl-1-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]butyl]carbamate
SMILESCCC(C)C(NC(=O)OC(C)(C)C)Oc1cc(B2OC(C)(C)C(C)(C)O2)ccc1C
InChIInChI=1S/C23H38BNO5/c1-11-15(2)19(25-20(26)28-21(4,5)6)27-18-14-17(13-12-16(18)3)24-29-22(7,8)23(9,10)30-24/h12-15,19H,11H2,1-10H3,(H,25,26)
InChIKeyFXRMVXUPMKWLOE-UHFFFAOYSA-N
MW419.37 g/mol
LogP4.57
Rot. Bonds6

About tert-butyl N-[2-methyl-1-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]butyl]carbamate

tert-butyl N-[2-methyl-1-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]butyl]carbamate (PubChem CID 123485236) has the molecular formula C23H38BNO5 and a molecular weight of 419.37 g/mol. Its IUPAC name is tert-butyl N-[2-methyl-1-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-methyl-1-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]butyl]carbamate
PubChem CID123485236
Molecular FormulaC23H38BNO5
Molecular Weight419.37 g/mol
Exact Mass419.28
IUPAC Nametert-butyl N-[2-methyl-1-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]butyl]carbamate
SMILESCCC(C)C(NC(=O)OC(C)(C)C)Oc1cc(B2OC(C)(C)C(C)(C)O2)ccc1C
InChIInChI=1S/C23H38BNO5/c1-11-15(2)19(25-20(26)28-21(4,5)6)27-18-14-17(13-12-16(18)3)24-29-22(7,8)23(9,10)30-24/h12-15,19H,11H2,1-10H3,(H,25,26)
InChIKeyFXRMVXUPMKWLOE-UHFFFAOYSA-N
XLogP4.57
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.37
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

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-[(2R)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propan-2-yl]carbamate
CID 123965004
tert-butyl N-[[2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate
CID 59219171
tert-butyl (2S)-3-[2,4-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 156758348
tert-butyl N-[(4-bromo-2-methylphenyl)methyl]carbamate;tert-butyl N-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 161121256
tert-butyl N-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentan-3-yl]carbamate
CID 23134618
tert-butyl N-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate
CID 66980292
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanoic acid
CID 66961775
tert-butyl N-[(2S)-1-oxo-1-(propan-2-ylamino)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-yl]carbamate
CID 140898727
tert-butyl N-[(2R,3R)-3-hydroxy-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]butan-2-yl]carbamate
CID 140666734
tert-butyl N-ethyl-N-[[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate
CID 138985577
3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanoic acid
CID 67536316

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-methyl-1-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]butyl]carbamate?
The IUPAC name of tert-butyl N-[2-methyl-1-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]butyl]carbamate (CID 123485236) is tert-butyl N-[2-methyl-1-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]butyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-methyl-1-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]butyl]carbamate?
The canonical SMILES for tert-butyl N-[2-methyl-1-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]butyl]carbamate is CCC(C)C(NC(=O)OC(C)(C)C)Oc1cc(B2OC(C)(C)C(C)(C)O2)ccc1C.
What is the InChIKey of tert-butyl N-[2-methyl-1-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]butyl]carbamate?
The InChIKey is FXRMVXUPMKWLOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38BNO5/c1-11-15(2)19(25-20(26)28-21(4,5)6)27-18-14-17(13-12-16(18)3)24-29-22(7,8)23(9,10)30-24/h12-15,19H,11H2,1-10H3,(H,25,26).
What are the key properties of tert-butyl N-[2-methyl-1-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]butyl]carbamate?
tert-butyl N-[2-methyl-1-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]butyl]carbamate has a molecular weight of 419.37 g/mol, XLogP of 4.57, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-methyl-1-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]butyl]carbamate is sourced from PubChem (CID 123485236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).