methyl 5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(cyclopropylmethoxy)pyrazine-2-carboxylate

C20H29N3O7 — CID 86682327

IUPACmethyl 5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(cyclopropylmethoxy)pyrazine-2-carboxylate
SMILESCOC(=O)c1cnc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c(OCC2CC2)n1
InChIInChI=1S/C20H29N3O7/c1-19(2,3)29-17(25)23(18(26)30-20(4,5)6)14-15(28-11-12-8-9-12)22-13(10-21-14)16(24)27-7/h10,12H,8-9,11H2,1-7H3
InChIKeyMNECNMTWNKNBEY-UHFFFAOYSA-N
MW423.47 g/mol
LogP3.73
Rot. Bonds5

About methyl 5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(cyclopropylmethoxy)pyrazine-2-carboxylate

methyl 5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(cyclopropylmethoxy)pyrazine-2-carboxylate (PubChem CID 86682327) has the molecular formula C20H29N3O7 and a molecular weight of 423.47 g/mol. Its IUPAC name is methyl 5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(cyclopropylmethoxy)pyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(cyclopropylmethoxy)pyrazine-2-carboxylate
PubChem CID86682327
Molecular FormulaC20H29N3O7
Molecular Weight423.47 g/mol
Exact Mass423.20
IUPAC Namemethyl 5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(cyclopropylmethoxy)pyrazine-2-carboxylate
SMILESCOC(=O)c1cnc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c(OCC2CC2)n1
InChIInChI=1S/C20H29N3O7/c1-19(2,3)29-17(25)23(18(26)30-20(4,5)6)14-15(28-11-12-8-9-12)22-13(10-21-14)16(24)27-7/h10,12H,8-9,11H2,1-7H3
InChIKeyMNECNMTWNKNBEY-UHFFFAOYSA-N
XLogP3.73
TPSA117.15 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-prop-1-en-2-ylpyrazine-2-carboxylate
CID 70097498
methyl 5-(cyclopropylamino)-6-(cyclopropylmethoxy)pyridine-2-carboxylate
CID 71087752
methyl 4-amino-6-(cyclopropylmethoxy)pyridine-2-carboxylate
CID 67057251
methyl (2S)-2-[[5-cyclopropyl-6-(cyclopropylmethoxy)pyrazine-2-carbonyl]amino]-3,3-dimethylbutanoate
CID 71525400
methyl 5-nitro-6-(oxan-4-ylmethoxy)pyridine-2-carboxylate
CID 114403273
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]pyridine-2-carboxylate
CID 156664169
5-cyclopropyl-6-(cyclopropylmethoxy)pyrazine-2-carboxylic acid
CID 86682331
methyl 6-(cyclopropylmethoxy)-5-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyridine-2-carboxylate
CID 118418684
methyl 6-[(3-methylcyclohexyl)methoxy]pyrazine-2-carboxylate
CID 114197051
5-amino-6-(cyclopropylmethoxy)pyridine-2-carboxylic acid
CID 114408700
6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)-N-(2,2-dimethylpropyl)pyrazine-2-carboxamide
CID 90203812

Frequently Asked Questions

What is the IUPAC name of methyl 5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(cyclopropylmethoxy)pyrazine-2-carboxylate?
The IUPAC name of methyl 5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(cyclopropylmethoxy)pyrazine-2-carboxylate (CID 86682327) is methyl 5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(cyclopropylmethoxy)pyrazine-2-carboxylate.
What is the SMILES notation for methyl 5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(cyclopropylmethoxy)pyrazine-2-carboxylate?
The canonical SMILES for methyl 5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(cyclopropylmethoxy)pyrazine-2-carboxylate is COC(=O)c1cnc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c(OCC2CC2)n1.
What is the InChIKey of methyl 5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(cyclopropylmethoxy)pyrazine-2-carboxylate?
The InChIKey is MNECNMTWNKNBEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O7/c1-19(2,3)29-17(25)23(18(26)30-20(4,5)6)14-15(28-11-12-8-9-12)22-13(10-21-14)16(24)27-7/h10,12H,8-9,11H2,1-7H3.
What are the key properties of methyl 5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(cyclopropylmethoxy)pyrazine-2-carboxylate?
methyl 5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(cyclopropylmethoxy)pyrazine-2-carboxylate has a molecular weight of 423.47 g/mol, XLogP of 3.73, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(cyclopropylmethoxy)pyrazine-2-carboxylate is sourced from PubChem (CID 86682327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).