tert-butyl N-[1-hydroxy-1-methoxy-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-yl]carbamate

C21H34BNO6 — CID 170616298

IUPACtert-butyl N-[1-hydroxy-1-methoxy-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-yl]carbamate
SMILESCOC(O)C(Cc1ccc(B2OC(C)(C)C(C)(C)O2)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C21H34BNO6/c1-19(2,3)27-18(25)23-16(17(24)26-8)13-14-9-11-15(12-10-14)22-28-20(4,5)21(6,7)29-22/h9-12,16-17,24H,13H2,1-8H3,(H,23,25)
InChIKeyPBTAXZIGWPFPSZ-UHFFFAOYSA-N
MW407.32 g/mol
LogP2.39
Rot. Bonds6

About tert-butyl N-[1-hydroxy-1-methoxy-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-yl]carbamate

tert-butyl N-[1-hydroxy-1-methoxy-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-yl]carbamate (PubChem CID 170616298) has the molecular formula C21H34BNO6 and a molecular weight of 407.32 g/mol. Its IUPAC name is tert-butyl N-[1-hydroxy-1-methoxy-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-hydroxy-1-methoxy-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-yl]carbamate
PubChem CID170616298
Molecular FormulaC21H34BNO6
Molecular Weight407.32 g/mol
Exact Mass407.25
IUPAC Nametert-butyl N-[1-hydroxy-1-methoxy-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-yl]carbamate
SMILESCOC(O)C(Cc1ccc(B2OC(C)(C)C(C)(C)O2)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C21H34BNO6/c1-19(2,3)27-18(25)23-16(17(24)26-8)13-14-9-11-15(12-10-14)22-28-20(4,5)21(6,7)29-22/h9-12,16-17,24H,13H2,1-8H3,(H,23,25)
InChIKeyPBTAXZIGWPFPSZ-UHFFFAOYSA-N
XLogP2.39
TPSA86.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.32
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanoic acid
CID 67536316
methyl (2S)-3-(4-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate
CID 123802194
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-[(2S)-1-oxo-1-pyrrolidin-1-yl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-yl]carbamate
CID 164946114
tert-butyl N-[(2S)-1-[(3,3-difluorocyclobutyl)amino]-1-oxo-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-yl]carbamate
CID 164946118
(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-[(2R)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propan-2-yl]carbamate
CID 123965004
methyl 2-(tert-butylamino)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate
CID 135049262
tert-butyl N-[4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butyl]phenyl]carbamate
CID 166116802
methyl (2S)-2-amino-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate
CID 75487352
(2S)-3-[4-(2-amino-6-chloropyrimidin-4-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoic acid
CID 159993731

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-hydroxy-1-methoxy-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-hydroxy-1-methoxy-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-yl]carbamate (CID 170616298) is tert-butyl N-[1-hydroxy-1-methoxy-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-hydroxy-1-methoxy-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-hydroxy-1-methoxy-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-yl]carbamate is COC(O)C(Cc1ccc(B2OC(C)(C)C(C)(C)O2)cc1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[1-hydroxy-1-methoxy-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-yl]carbamate?
The InChIKey is PBTAXZIGWPFPSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34BNO6/c1-19(2,3)27-18(25)23-16(17(24)26-8)13-14-9-11-15(12-10-14)22-28-20(4,5)21(6,7)29-22/h9-12,16-17,24H,13H2,1-8H3,(H,23,25).
What are the key properties of tert-butyl N-[1-hydroxy-1-methoxy-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-yl]carbamate?
tert-butyl N-[1-hydroxy-1-methoxy-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-yl]carbamate has a molecular weight of 407.32 g/mol, XLogP of 2.39, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-hydroxy-1-methoxy-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-yl]carbamate is sourced from PubChem (CID 170616298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).