methyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-prop-1-en-2-ylpyrazine-2-carboxylate

C19H27N3O6 — CID 70097498

IUPACmethyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-prop-1-en-2-ylpyrazine-2-carboxylate
SMILESC=C(C)c1cnc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c(C(=O)OC)n1
InChIInChI=1S/C19H27N3O6/c1-11(2)12-10-20-14(13(21-12)15(23)26-9)22(16(24)27-18(3,4)5)17(25)28-19(6,7)8/h10H,1H2,2-9H3
InChIKeyFZGIISBWFHYZSM-UHFFFAOYSA-N
MW393.44 g/mol
LogP3.97
Rot. Bonds3

About methyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-prop-1-en-2-ylpyrazine-2-carboxylate

methyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-prop-1-en-2-ylpyrazine-2-carboxylate (PubChem CID 70097498) has the molecular formula C19H27N3O6 and a molecular weight of 393.44 g/mol. Its IUPAC name is methyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-prop-1-en-2-ylpyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-prop-1-en-2-ylpyrazine-2-carboxylate
PubChem CID70097498
Molecular FormulaC19H27N3O6
Molecular Weight393.44 g/mol
Exact Mass393.19
IUPAC Namemethyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-prop-1-en-2-ylpyrazine-2-carboxylate
SMILESC=C(C)c1cnc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c(C(=O)OC)n1
InChIInChI=1S/C19H27N3O6/c1-11(2)12-10-20-14(13(21-12)15(23)26-9)22(16(24)27-18(3,4)5)17(25)28-19(6,7)8/h10H,1H2,2-9H3
InChIKeyFZGIISBWFHYZSM-UHFFFAOYSA-N
XLogP3.97
TPSA107.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

methyl 5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(cyclopropylmethoxy)pyrazine-2-carboxylate
CID 86682327
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(2-prop-1-en-2-ylpyrimidin-4-yl)carbamate
CID 166129397
tert-butyl N-(3,5-dibromo-2-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 73213746
methyl 4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyridine-2-carboxylate
CID 156664169
tert-butyl N-(3-bromo-6-chloropyrazin-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 118248910
methyl 3-prop-1-en-2-ylpyrazine-2-carboxylate
CID 167450839
tert-butyl N-[6-(2-hydroxyethyl)-3-methoxypyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 170329086
methyl 4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-chloro-6-prop-2-enylpyridine-2-carboxylate
CID 118125606
tert-butyl 5-prop-1-en-2-ylpyridine-2-carboxylate
CID 156787267
tert-butyl N-(3-ethynyl-5-phenylpyrazin-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 59471888
tert-butyl N-[5-methoxy-3-(methylsulfonimidoyl)-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 176774562
dimethyl 5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-phenylpyridine-2,3-dicarboxylate
CID 118411497

Frequently Asked Questions

What is the IUPAC name of methyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-prop-1-en-2-ylpyrazine-2-carboxylate?
The IUPAC name of methyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-prop-1-en-2-ylpyrazine-2-carboxylate (CID 70097498) is methyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-prop-1-en-2-ylpyrazine-2-carboxylate.
What is the SMILES notation for methyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-prop-1-en-2-ylpyrazine-2-carboxylate?
The canonical SMILES for methyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-prop-1-en-2-ylpyrazine-2-carboxylate is C=C(C)c1cnc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c(C(=O)OC)n1.
What is the InChIKey of methyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-prop-1-en-2-ylpyrazine-2-carboxylate?
The InChIKey is FZGIISBWFHYZSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O6/c1-11(2)12-10-20-14(13(21-12)15(23)26-9)22(16(24)27-18(3,4)5)17(25)28-19(6,7)8/h10H,1H2,2-9H3.
What are the key properties of methyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-prop-1-en-2-ylpyrazine-2-carboxylate?
methyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-prop-1-en-2-ylpyrazine-2-carboxylate has a molecular weight of 393.44 g/mol, XLogP of 3.97, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-prop-1-en-2-ylpyrazine-2-carboxylate is sourced from PubChem (CID 70097498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).