tert-butyl 2-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate

C22H39BN2O6 — CID 140831276

IUPACtert-butyl 2-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate
SMILESCC(C)(C)OC(=O)NC(C#N)(CCCCB1OC(C)(C)C(C)(C)O1)C(=O)OC(C)(C)C
InChIInChI=1S/C22H39BN2O6/c1-18(2,3)28-16(26)22(15-24,25-17(27)29-19(4,5)6)13-11-12-14-23-30-20(7,8)21(9,10)31-23/h11-14H2,1-10H3,(H,25,27)
InChIKeyIXHMPYHJKSOOJB-UHFFFAOYSA-N
MW438.37 g/mol
LogP4.38
Rot. Bonds7

About tert-butyl 2-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate

tert-butyl 2-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate (PubChem CID 140831276) has the molecular formula C22H39BN2O6 and a molecular weight of 438.37 g/mol. Its IUPAC name is tert-butyl 2-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate.

Molecular Properties

Compound Nametert-butyl 2-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate
PubChem CID140831276
Molecular FormulaC22H39BN2O6
Molecular Weight438.37 g/mol
Exact Mass438.29
IUPAC Nametert-butyl 2-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate
SMILESCC(C)(C)OC(=O)NC(C#N)(CCCCB1OC(C)(C)C(C)(C)O1)C(=O)OC(C)(C)C
InChIInChI=1S/C22H39BN2O6/c1-18(2,3)28-16(26)22(15-24,25-17(27)29-19(4,5)6)13-11-12-14-23-30-20(7,8)21(9,10)31-23/h11-14H2,1-10H3,(H,25,27)
InChIKeyIXHMPYHJKSOOJB-UHFFFAOYSA-N
XLogP4.38
TPSA106.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.37
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-enyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate
CID 66833176
2-cyano-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoic acid
CID 145113727
ethyl 6-amino-2-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 54305171
tert-butyl 2-amino-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate
CID 140831261
tert-butyl N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butan-2-yl]carbamate
CID 167727881
ethyl (2R)-2-[2-[benzyl(ethyl)amino]ethyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate
CID 123274116
tert-butyl 2-(benzhydrylideneamino)-2-(3-phenoxypropyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate
CID 59413841
ethyl 2-acetamido-2-(aminomethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate
CID 140831223
ethyl 2-cyano-6-(1,3-dioxoisoindol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 54539883
tert-butyl (E)-2-(benzhydrylideneamino)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]hex-4-enoate
CID 59413885
tert-butyl (2S,3S)-2-acetamido-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate
CID 167706309
tert-butyl N-[3-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethoxy]phenyl]carbamate
CID 174211942

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate?
The IUPAC name of tert-butyl 2-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate (CID 140831276) is tert-butyl 2-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate.
What is the SMILES notation for tert-butyl 2-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate?
The canonical SMILES for tert-butyl 2-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate is CC(C)(C)OC(=O)NC(C#N)(CCCCB1OC(C)(C)C(C)(C)O1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate?
The InChIKey is IXHMPYHJKSOOJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39BN2O6/c1-18(2,3)28-16(26)22(15-24,25-17(27)29-19(4,5)6)13-11-12-14-23-30-20(7,8)21(9,10)31-23/h11-14H2,1-10H3,(H,25,27).
What are the key properties of tert-butyl 2-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate?
tert-butyl 2-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate has a molecular weight of 438.37 g/mol, XLogP of 4.38, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate is sourced from PubChem (CID 140831276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).