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

C20H31BN4O6 — CID 170810194

IUPACmethyl 3-amino-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyrazine-2-carboxylate
SMILESCOC(=O)c1nc(C=C(CNC(=O)OC(C)(C)C)B2OC(C)(C)C(C)(C)O2)cnc1N
InChIInChI=1S/C20H31BN4O6/c1-18(2,3)29-17(27)24-10-12(21-30-19(4,5)20(6,7)31-21)9-13-11-23-15(22)14(25-13)16(26)28-8/h9,11H,10H2,1-8H3,(H2,22,23)(H,24,27)
InChIKeyCCCYKPYNVRTXBQ-UHFFFAOYSA-N
MW434.30 g/mol
LogP2.38
Rot. Bonds5

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

methyl 3-amino-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyrazine-2-carboxylate (PubChem CID 170810194) has the molecular formula C20H31BN4O6 and a molecular weight of 434.30 g/mol. Its IUPAC name is methyl 3-amino-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyrazine-2-carboxylate
PubChem CID170810194
Molecular FormulaC20H31BN4O6
Molecular Weight434.30 g/mol
Exact Mass434.23
IUPAC Namemethyl 3-amino-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyrazine-2-carboxylate
SMILESCOC(=O)c1nc(C=C(CNC(=O)OC(C)(C)C)B2OC(C)(C)C(C)(C)O2)cnc1N
InChIInChI=1S/C20H31BN4O6/c1-18(2,3)29-17(27)24-10-12(21-30-19(4,5)20(6,7)31-21)9-13-11-23-15(22)14(25-13)16(26)28-8/h9,11H,10H2,1-8H3,(H2,22,23)(H,24,27)
InChIKeyCCCYKPYNVRTXBQ-UHFFFAOYSA-N
XLogP2.38
TPSA134.89 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.30
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

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Related Compounds

methyl 3-amino-6-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyrazine-2-carboxylate
CID 170806936
methyl 3-amino-6-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyrazine-2-carboxylate
CID 170811823
tert-butyl N-[3-(6-amino-5-fluoro-3-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170809223
tert-butyl N-[3-(4-amino-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170809046
tert-butyl N-[3-(4-amino-6-chloro-3-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170809224
tert-butyl N-[3-(5-hydroxypyrimidin-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170809051
tert-butyl N-[3-[2-amino-5-(trifluoromethyl)-3-pyridinyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170810141
tert-butyl N-[3-(2-fluoropyrimidin-5-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170809029
tert-butyl N-[3-(6-methyl-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170809079
tert-butyl N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enyl]carbamate
CID 170809960
5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyrimidine-2-carboxylic acid
CID 170809569
tert-butyl N-[3-(6-methoxy-3-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170809362

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyrazine-2-carboxylate?
The IUPAC name of methyl 3-amino-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyrazine-2-carboxylate (CID 170810194) is methyl 3-amino-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyrazine-2-carboxylate.
What is the SMILES notation for methyl 3-amino-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyrazine-2-carboxylate?
The canonical SMILES for methyl 3-amino-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyrazine-2-carboxylate is COC(=O)c1nc(C=C(CNC(=O)OC(C)(C)C)B2OC(C)(C)C(C)(C)O2)cnc1N.
What is the InChIKey of methyl 3-amino-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyrazine-2-carboxylate?
The InChIKey is CCCYKPYNVRTXBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31BN4O6/c1-18(2,3)29-17(27)24-10-12(21-30-19(4,5)20(6,7)31-21)9-13-11-23-15(22)14(25-13)16(26)28-8/h9,11H,10H2,1-8H3,(H2,22,23)(H,24,27).
What are the key properties of methyl 3-amino-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyrazine-2-carboxylate?
methyl 3-amino-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyrazine-2-carboxylate has a molecular weight of 434.30 g/mol, XLogP of 2.38, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyrazine-2-carboxylate is sourced from PubChem (CID 170810194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).