tert-butyl 3-[[7-(2-methoxyethylcarbamoyl)-5-(propoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]oxymethyl]pyrrolidine-1-carboxylate;ethane;methylphosphane

C31H60N5O6P — CID 145183185

IUPACtert-butyl 3-[[7-(2-methoxyethylcarbamoyl)-5-(propoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]oxymethyl]pyrrolidine-1-carboxylate;ethane;methylphosphane
SMILESCC.CC.CC.CCCOCn1cc(C(=O)NCCOC)c2nc(OCC3CCN(C(=O)OC(C)(C)C)C3)cnc21.CP
InChIInChI=1S/C24H37N5O6.3C2H6.CH5P/c1-6-10-33-16-29-14-18(22(30)25-8-11-32-5)20-21(29)26-12-19(27-20)34-15-17-7-9-28(13-17)23(31)35-24(2,3)4;4*1-2/h12,14,17H,6-11,13,15-16H2,1-5H3,(H,25,30);3*1-2H3;2H2,1H3
InChIKeyRUGZVLJHBVLNTL-UHFFFAOYSA-N
MW629.82 g/mol
LogP6.40
Rot. Bonds11

About tert-butyl 3-[[7-(2-methoxyethylcarbamoyl)-5-(propoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]oxymethyl]pyrrolidine-1-carboxylate;ethane;methylphosphane

tert-butyl 3-[[7-(2-methoxyethylcarbamoyl)-5-(propoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]oxymethyl]pyrrolidine-1-carboxylate;ethane;methylphosphane (PubChem CID 145183185) has the molecular formula C31H60N5O6P and a molecular weight of 629.82 g/mol. Its IUPAC name is tert-butyl 3-[[7-(2-methoxyethylcarbamoyl)-5-(propoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]oxymethyl]pyrrolidine-1-carboxylate;ethane;methylphosphane.

Molecular Properties

Compound Nametert-butyl 3-[[7-(2-methoxyethylcarbamoyl)-5-(propoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]oxymethyl]pyrrolidine-1-carboxylate;ethane;methylphosphane
PubChem CID145183185
Molecular FormulaC31H60N5O6P
Molecular Weight629.82 g/mol
Exact Mass629.43
IUPAC Nametert-butyl 3-[[7-(2-methoxyethylcarbamoyl)-5-(propoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]oxymethyl]pyrrolidine-1-carboxylate;ethane;methylphosphane
SMILESCC.CC.CC.CCCOCn1cc(C(=O)NCCOC)c2nc(OCC3CCN(C(=O)OC(C)(C)C)C3)cnc21.CP
InChIInChI=1S/C24H37N5O6.3C2H6.CH5P/c1-6-10-33-16-29-14-18(22(30)25-8-11-32-5)20-21(29)26-12-19(27-20)34-15-17-7-9-28(13-17)23(31)35-24(2,3)4;4*1-2/h12,14,17H,6-11,13,15-16H2,1-5H3,(H,25,30);3*1-2H3;2H2,1H3
InChIKeyRUGZVLJHBVLNTL-UHFFFAOYSA-N
XLogP6.40
TPSA117.04 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.82
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-(quinoxalin-2-yloxymethyl)pyrrolidine-1-carboxylate
CID 71630298
2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid
CID 123215679
tert-butyl 4-[4-(2-methoxyethylcarbamoyl)-1-(4-methylphenyl)pyrazol-5-yl]piperidine-1-carboxylate
CID 46280959
tert-butyl 3-[(5-amino-2-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate
CID 118278679
tert-butyl 3-[[[2-cyclopropyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carbonyl]amino]methyl]piperidine-1-carboxylate;2-cyclopropyl-N-[(1-methylsulfonylpiperidin-3-yl)methyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;2-cyclopropyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid
CID 157214052
tert-butyl 3-[(5-bromopyrazin-2-yl)oxymethyl]piperidine-1-carboxylate
CID 167713477
tert-butyl 4-[[5-(2-methoxyethylcarbamoyl)-6-methyl-2H-inden-2-yl]methyl]piperidine-1-carboxylate
CID 134188626
tert-butyl 3-aminopiperidine-1-carboxylate;tert-butyl 3-[[2-cyclopropyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carbonyl]amino]piperidine-1-carboxylate;2-cyclopropyl-N-(1-methylsulfonylpiperidin-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 161106628
tert-butyl (3S)-3-(methoxymethyl)pyrrolidine-1-carboxylate
CID 86332594
tert-butyl (3S)-3-[(5-chloropyrimidin-2-yl)oxymethyl]pyrrolidine-1-carboxylate
CID 97171281
tert-butyl (3S)-3-[(2,6-dimethyl-4-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate;sulfane
CID 157158385
tert-butyl 4-[[(1-methylpyrazole-4-carbonyl)amino]methyl]piperidine-1-carboxylate
CID 60618226

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[7-(2-methoxyethylcarbamoyl)-5-(propoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]oxymethyl]pyrrolidine-1-carboxylate;ethane;methylphosphane?
The IUPAC name of tert-butyl 3-[[7-(2-methoxyethylcarbamoyl)-5-(propoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]oxymethyl]pyrrolidine-1-carboxylate;ethane;methylphosphane (CID 145183185) is tert-butyl 3-[[7-(2-methoxyethylcarbamoyl)-5-(propoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]oxymethyl]pyrrolidine-1-carboxylate;ethane;methylphosphane.
What is the SMILES notation for tert-butyl 3-[[7-(2-methoxyethylcarbamoyl)-5-(propoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]oxymethyl]pyrrolidine-1-carboxylate;ethane;methylphosphane?
The canonical SMILES for tert-butyl 3-[[7-(2-methoxyethylcarbamoyl)-5-(propoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]oxymethyl]pyrrolidine-1-carboxylate;ethane;methylphosphane is CC.CC.CC.CCCOCn1cc(C(=O)NCCOC)c2nc(OCC3CCN(C(=O)OC(C)(C)C)C3)cnc21.CP.
What is the InChIKey of tert-butyl 3-[[7-(2-methoxyethylcarbamoyl)-5-(propoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]oxymethyl]pyrrolidine-1-carboxylate;ethane;methylphosphane?
The InChIKey is RUGZVLJHBVLNTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37N5O6.3C2H6.CH5P/c1-6-10-33-16-29-14-18(22(30)25-8-11-32-5)20-21(29)26-12-19(27-20)34-15-17-7-9-28(13-17)23(31)35-24(2,3)4;4*1-2/h12,14,17H,6-11,13,15-16H2,1-5H3,(H,25,30);3*1-2H3;2H2,1H3.
What are the key properties of tert-butyl 3-[[7-(2-methoxyethylcarbamoyl)-5-(propoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]oxymethyl]pyrrolidine-1-carboxylate;ethane;methylphosphane?
tert-butyl 3-[[7-(2-methoxyethylcarbamoyl)-5-(propoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]oxymethyl]pyrrolidine-1-carboxylate;ethane;methylphosphane has a molecular weight of 629.82 g/mol, XLogP of 6.40, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[7-(2-methoxyethylcarbamoyl)-5-(propoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]oxymethyl]pyrrolidine-1-carboxylate;ethane;methylphosphane is sourced from PubChem (CID 145183185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).