tert-butyl carbamate;[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylcarbamic acid

C19H31BN2O6 — CID 68978955

IUPACtert-butyl carbamate;[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylcarbamic acid
SMILESCC(C)(C)OC(N)=O.CC1(C)OB(c2cccc(CNC(=O)O)c2)OC1(C)C
InChIInChI=1S/C14H20BNO4.C5H11NO2/c1-13(2)14(3,4)20-15(19-13)11-7-5-6-10(8-11)9-16-12(17)18;1-5(2,3)8-4(6)7/h5-8,16H,9H2,1-4H3,(H,17,18);1-3H3,(H2,6,7)
InChIKeyODLCRWSNFXRCSE-UHFFFAOYSA-N
MW394.28 g/mol
LogP2.63
Rot. Bonds3

About tert-butyl carbamate;[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylcarbamic acid

tert-butyl carbamate;[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylcarbamic acid (PubChem CID 68978955) has the molecular formula C19H31BN2O6 and a molecular weight of 394.28 g/mol. Its IUPAC name is tert-butyl carbamate;[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylcarbamic acid.

Molecular Properties

Compound Nametert-butyl carbamate;[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylcarbamic acid
PubChem CID68978955
Molecular FormulaC19H31BN2O6
Molecular Weight394.28 g/mol
Exact Mass394.23
IUPAC Nametert-butyl carbamate;[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylcarbamic acid
SMILESCC(C)(C)OC(N)=O.CC1(C)OB(c2cccc(CNC(=O)O)c2)OC1(C)C
InChIInChI=1S/C14H20BNO4.C5H11NO2/c1-13(2)14(3,4)20-15(19-13)11-7-5-6-10(8-11)9-16-12(17)18;1-5(2,3)8-4(6)7/h5-8,16H,9H2,1-4H3,(H,17,18);1-3H3,(H2,6,7)
InChIKeyODLCRWSNFXRCSE-UHFFFAOYSA-N
XLogP2.63
TPSA120.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.28
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetohydrazide
CID 66524077
N-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]cyclopropanecarboxamide
CID 59299005
2-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylsulfamoyl]acetamide
CID 156816664
tert-butyl N-[[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]phenyl]methyl]carbamate
CID 68932738
tert-butyl N-cyclopropyl-N-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate
CID 138985274
2-methyl-2-[2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethylamino]propanoic acid
CID 123669329
N-methyl-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine;hydrochloride
CID 138040146
4-methyl-N-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]aniline
CID 131399044
tert-butyl N-[3-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]phenyl]carbamate
CID 59418728
N-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]formamide
CID 144769662
tert-butyl 2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylacetate
CID 59354128
tert-butyl N-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate
CID 123566477

Frequently Asked Questions

What is the IUPAC name of tert-butyl carbamate;[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylcarbamic acid?
The IUPAC name of tert-butyl carbamate;[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylcarbamic acid (CID 68978955) is tert-butyl carbamate;[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylcarbamic acid.
What is the SMILES notation for tert-butyl carbamate;[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylcarbamic acid?
The canonical SMILES for tert-butyl carbamate;[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylcarbamic acid is CC(C)(C)OC(N)=O.CC1(C)OB(c2cccc(CNC(=O)O)c2)OC1(C)C.
What is the InChIKey of tert-butyl carbamate;[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylcarbamic acid?
The InChIKey is ODLCRWSNFXRCSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BNO4.C5H11NO2/c1-13(2)14(3,4)20-15(19-13)11-7-5-6-10(8-11)9-16-12(17)18;1-5(2,3)8-4(6)7/h5-8,16H,9H2,1-4H3,(H,17,18);1-3H3,(H2,6,7).
What are the key properties of tert-butyl carbamate;[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylcarbamic acid?
tert-butyl carbamate;[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylcarbamic acid has a molecular weight of 394.28 g/mol, XLogP of 2.63, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl carbamate;[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylcarbamic acid is sourced from PubChem (CID 68978955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).