methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-enyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate

C21H38BNO6 — CID 66833176

IUPACmethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-enyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate
SMILESC=CCC(CCCCB1OC(C)(C)C(C)(C)O1)(NC(=O)OC(C)(C)C)C(=O)OC
InChIInChI=1S/C21H38BNO6/c1-10-13-21(16(24)26-9,23-17(25)27-18(2,3)4)14-11-12-15-22-28-19(5,6)20(7,8)29-22/h10H,1,11-15H2,2-9H3,(H,23,25)
InChIKeyJRJWYHNSQQSFMH-UHFFFAOYSA-N
MW411.35 g/mol
LogP4.26
Rot. Bonds9

About methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-enyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate

methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-enyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate (PubChem CID 66833176) has the molecular formula C21H38BNO6 and a molecular weight of 411.35 g/mol. Its IUPAC name is methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-enyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate.

Molecular Properties

Compound Namemethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-enyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate
PubChem CID66833176
Molecular FormulaC21H38BNO6
Molecular Weight411.35 g/mol
Exact Mass411.28
IUPAC Namemethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-enyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate
SMILESC=CCC(CCCCB1OC(C)(C)C(C)(C)O1)(NC(=O)OC(C)(C)C)C(=O)OC
InChIInChI=1S/C21H38BNO6/c1-10-13-21(16(24)26-9,23-17(25)27-18(2,3)4)14-11-12-15-22-28-19(5,6)20(7,8)29-22/h10H,1,11-15H2,2-9H3,(H,23,25)
InChIKeyJRJWYHNSQQSFMH-UHFFFAOYSA-N
XLogP4.26
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.35
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-enyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate with MolForge

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Launch Full Analysis

Related Compounds

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
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-methylpropyl)pent-4-enoate
CID 11044337
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-amino-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate
CID 140831261
ethyl 2-acetamido-2-(aminomethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate
CID 140831223
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(trifluoromethyl)pent-4-enoate
CID 57372807
tert-butyl N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butan-2-yl]carbamate
CID 167727881
2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid
CID 53398095
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
(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid
CID 58604476
methyl 2-methyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pent-4-enoate
CID 10658806
methyl 2-methyl-2-[[(2R)-2-methyl-2-[[2-methyl-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]pent-4-enoyl]amino]propanoate
CID 101061932

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-enyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate?
The IUPAC name of 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) is methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-enyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate.
What is the SMILES notation for methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-enyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate?
The canonical SMILES for methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-enyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate is C=CCC(CCCCB1OC(C)(C)C(C)(C)O1)(NC(=O)OC(C)(C)C)C(=O)OC.
What is the InChIKey of methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-enyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate?
The InChIKey is JRJWYHNSQQSFMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38BNO6/c1-10-13-21(16(24)26-9,23-17(25)27-18(2,3)4)14-11-12-15-22-28-19(5,6)20(7,8)29-22/h10H,1,11-15H2,2-9H3,(H,23,25).
What are the key properties of methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-enyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate?
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-enyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate has a molecular weight of 411.35 g/mol, XLogP of 4.26, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-enyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate is sourced from PubChem (CID 66833176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).