tert-butyl (1R,2S,3S,5S)-2-fluoro-3-[[5-[2-(methoxymethoxy)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-2H-pyrrol-3-yl]phenyl]pyrazin-2-yl]-methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate

C34H44FN5O7 — CID 154677052

IUPACtert-butyl (1R,2S,3S,5S)-2-fluoro-3-[[5-[2-(methoxymethoxy)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-2H-pyrrol-3-yl]phenyl]pyrazin-2-yl]-methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCOCOc1cc(C2=CC(=O)N(C(=O)OC(C)(C)C)C2)ccc1-c1cnc(N(C)[C@H]2C[C@@H]3CC[C@H]([C@H]2F)N3C(=O)OC(C)(C)C)cn1
InChIInChI=1S/C34H44FN5O7/c1-33(2,3)46-31(42)39-18-21(14-29(39)41)20-9-11-23(27(13-20)45-19-44-8)24-16-37-28(17-36-24)38(7)26-15-22-10-12-25(30(26)35)40(22)32(43)47-34(4,5)6/h9,11,13-14,16-17,22,25-26,30H,10,12,15,18-19H2,1-8H3/t22-,25+,26-,30+/m0/s1
InChIKeyUBPQUFLTXCZIBN-ZCTJEENXSA-N
MW653.75 g/mol
LogP5.60
Rot. Bonds7

About tert-butyl (1R,2S,3S,5S)-2-fluoro-3-[[5-[2-(methoxymethoxy)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-2H-pyrrol-3-yl]phenyl]pyrazin-2-yl]-methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl (1R,2S,3S,5S)-2-fluoro-3-[[5-[2-(methoxymethoxy)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-2H-pyrrol-3-yl]phenyl]pyrazin-2-yl]-methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 154677052) has the molecular formula C34H44FN5O7 and a molecular weight of 653.75 g/mol. Its IUPAC name is tert-butyl (1R,2S,3S,5S)-2-fluoro-3-[[5-[2-(methoxymethoxy)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-2H-pyrrol-3-yl]phenyl]pyrazin-2-yl]-methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,2S,3S,5S)-2-fluoro-3-[[5-[2-(methoxymethoxy)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-2H-pyrrol-3-yl]phenyl]pyrazin-2-yl]-methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID154677052
Molecular FormulaC34H44FN5O7
Molecular Weight653.75 g/mol
Exact Mass653.32
IUPAC Nametert-butyl (1R,2S,3S,5S)-2-fluoro-3-[[5-[2-(methoxymethoxy)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-2H-pyrrol-3-yl]phenyl]pyrazin-2-yl]-methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCOCOc1cc(C2=CC(=O)N(C(=O)OC(C)(C)C)C2)ccc1-c1cnc(N(C)[C@H]2C[C@@H]3CC[C@H]([C@H]2F)N3C(=O)OC(C)(C)C)cn1
InChIInChI=1S/C34H44FN5O7/c1-33(2,3)46-31(42)39-18-21(14-29(39)41)20-9-11-23(27(13-20)45-19-44-8)24-16-37-28(17-36-24)38(7)26-15-22-10-12-25(30(26)35)40(22)32(43)47-34(4,5)6/h9,11,13-14,16-17,22,25-26,30H,10,12,15,18-19H2,1-8H3/t22-,25+,26-,30+/m0/s1
InChIKeyUBPQUFLTXCZIBN-ZCTJEENXSA-N
XLogP5.60
TPSA123.63 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.75
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze tert-butyl (1R,2S,3S,5S)-2-fluoro-3-[[5-[2-(methoxymethoxy)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-2H-pyrrol-3-yl]phenyl]pyrazin-2-yl]-methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate with MolForge

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Related Compounds

tert-butyl (1S,2R,3R,5R)-2-fluoro-3-[[5-[2-(methoxymethoxy)-4-(1H-pyrazol-4-yl)phenyl]pyrazin-2-yl]-methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 154677133
tert-butyl (1S,2R,3R,5R)-3-[[6-[4-chloro-2-(methoxymethoxy)phenyl]pyridazin-3-yl]-methylamino]-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 154676930
tert-butyl (2S,3R)-2-fluoro-3-[[5-[2-(methoxymethoxy)-4-(1H-pyrazol-4-yl)phenyl]-1,3,4-thiadiazol-2-yl]-methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 167368788
tert-butyl (1S,2R,3R,5R)-3-[[6-[2-(dimethylcarbamoyl)-5-(methoxymethoxy)-1-benzofuran-6-yl]-1,2,4-triazin-3-yl]-methylamino]-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 157021449
tert-butyl (1S,2R,3R,5R)-2-fluoro-3-[[6-[5-(methoxymethoxy)-2-methyl-1,3-benzoxazol-6-yl]pyridazin-3-yl]-methylamino]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 176661875
tert-butyl (1S,2S,3S,5S)-3-[[6-[4-(difluoromethyl)-2-methoxyphenyl]pyridazin-3-yl]-methylamino]-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 155046988
tert-butyl (1S,2R,3R,5R)-2-fluoro-3-[[6-[2-hydroxy-4-(1H-pyrazol-4-yl)phenyl]-1,2,4-triazin-3-yl]-methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 157021470
tert-butyl 2-fluoro-3-[[6-(4-formyl-2-methoxyphenyl)pyridazin-3-yl]-methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 155047235
tert-butyl (1S,2R,3R,5R)-3-[[6-[4-(4-cyanoimidazol-1-yl)-2-hydroxyphenyl]pyridazin-3-yl]-methylamino]-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 154676776
tert-butyl (1R,2R,3S,5S)-2-fluoro-3-[6-[2-(methoxymethoxy)-4-(1,3,4-oxadiazol-2-yl)phenyl]pyridazin-3-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 162372676
tert-butyl 3-[6-[4-chloro-2-(methoxymethoxy)phenyl]pyridazin-3-yl]oxy-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 155047694
(1R,2S,3S,5S)-3-[[6-[4-chloro-2-(methoxymethoxy)phenyl]pyridazin-3-yl]-methylamino]-2-fluoro-9-azabicyclo[3.3.1]nonane-9-carboxylic acid
CID 155047295

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,2S,3S,5S)-2-fluoro-3-[[5-[2-(methoxymethoxy)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-2H-pyrrol-3-yl]phenyl]pyrazin-2-yl]-methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl (1R,2S,3S,5S)-2-fluoro-3-[[5-[2-(methoxymethoxy)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-2H-pyrrol-3-yl]phenyl]pyrazin-2-yl]-methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 154677052) is tert-butyl (1R,2S,3S,5S)-2-fluoro-3-[[5-[2-(methoxymethoxy)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-2H-pyrrol-3-yl]phenyl]pyrazin-2-yl]-methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl (1R,2S,3S,5S)-2-fluoro-3-[[5-[2-(methoxymethoxy)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-2H-pyrrol-3-yl]phenyl]pyrazin-2-yl]-methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl (1R,2S,3S,5S)-2-fluoro-3-[[5-[2-(methoxymethoxy)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-2H-pyrrol-3-yl]phenyl]pyrazin-2-yl]-methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate is COCOc1cc(C2=CC(=O)N(C(=O)OC(C)(C)C)C2)ccc1-c1cnc(N(C)[C@H]2C[C@@H]3CC[C@H]([C@H]2F)N3C(=O)OC(C)(C)C)cn1.
What is the InChIKey of tert-butyl (1R,2S,3S,5S)-2-fluoro-3-[[5-[2-(methoxymethoxy)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-2H-pyrrol-3-yl]phenyl]pyrazin-2-yl]-methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is UBPQUFLTXCZIBN-ZCTJEENXSA-N. The full InChI is InChI=1S/C34H44FN5O7/c1-33(2,3)46-31(42)39-18-21(14-29(39)41)20-9-11-23(27(13-20)45-19-44-8)24-16-37-28(17-36-24)38(7)26-15-22-10-12-25(30(26)35)40(22)32(43)47-34(4,5)6/h9,11,13-14,16-17,22,25-26,30H,10,12,15,18-19H2,1-8H3/t22-,25+,26-,30+/m0/s1.
What are the key properties of tert-butyl (1R,2S,3S,5S)-2-fluoro-3-[[5-[2-(methoxymethoxy)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-2H-pyrrol-3-yl]phenyl]pyrazin-2-yl]-methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl (1R,2S,3S,5S)-2-fluoro-3-[[5-[2-(methoxymethoxy)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-2H-pyrrol-3-yl]phenyl]pyrazin-2-yl]-methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 653.75 g/mol, XLogP of 5.60, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,2S,3S,5S)-2-fluoro-3-[[5-[2-(methoxymethoxy)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-2H-pyrrol-3-yl]phenyl]pyrazin-2-yl]-methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 154677052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).