(2,5-dioxopyrrolidin-1-yl) (1-methylcyclobutyl) carbonate;(1-methylcyclobutyl) (5S)-3-[6-(4-cyclopropylsulfonyl-2-fluorophenoxy)-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate

C37H45FN4O11S — CID 160918657

IUPAC(2,5-dioxopyrrolidin-1-yl) (1-methylcyclobutyl) carbonate;(1-methylcyclobutyl) (5S)-3-[6-(4-cyclopropylsulfonyl-2-fluorophenoxy)-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC1(OC(=O)ON2C(=O)CCC2=O)CCC1.Cc1c(Oc2ccc(S(=O)(=O)C3CC3)cc2F)ncnc1OC1CC2CC[C@@H](C1)N2C(=O)OC1(C)CCC1
InChIInChI=1S/C27H32FN3O6S.C10H13NO5/c1-16-24(35-19-12-17-4-5-18(13-19)31(17)26(32)37-27(2)10-3-11-27)29-15-30-25(16)36-23-9-8-21(14-22(23)28)38(33,34)20-6-7-20;1-10(5-2-6-10)15-9(14)16-11-7(12)3-4-8(11)13/h8-9,14-15,17-20H,3-7,10-13H2,1-2H3;2-6H2,1H3/t17-,18?,19?;/m0./s1
InChIKeySRSVPXMHNXFPKV-NSENWWOBSA-N
MW772.85 g/mol
LogP6.25
Rot. Bonds9

About (2,5-dioxopyrrolidin-1-yl) (1-methylcyclobutyl) carbonate;(1-methylcyclobutyl) (5S)-3-[6-(4-cyclopropylsulfonyl-2-fluorophenoxy)-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate

(2,5-dioxopyrrolidin-1-yl) (1-methylcyclobutyl) carbonate;(1-methylcyclobutyl) (5S)-3-[6-(4-cyclopropylsulfonyl-2-fluorophenoxy)-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 160918657) has the molecular formula C37H45FN4O11S and a molecular weight of 772.85 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) (1-methylcyclobutyl) carbonate;(1-methylcyclobutyl) (5S)-3-[6-(4-cyclopropylsulfonyl-2-fluorophenoxy)-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) (1-methylcyclobutyl) carbonate;(1-methylcyclobutyl) (5S)-3-[6-(4-cyclopropylsulfonyl-2-fluorophenoxy)-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID160918657
Molecular FormulaC37H45FN4O11S
Molecular Weight772.85 g/mol
Exact Mass772.28
IUPAC Name(2,5-dioxopyrrolidin-1-yl) (1-methylcyclobutyl) carbonate;(1-methylcyclobutyl) (5S)-3-[6-(4-cyclopropylsulfonyl-2-fluorophenoxy)-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC1(OC(=O)ON2C(=O)CCC2=O)CCC1.Cc1c(Oc2ccc(S(=O)(=O)C3CC3)cc2F)ncnc1OC1CC2CC[C@@H](C1)N2C(=O)OC1(C)CCC1
InChIInChI=1S/C27H32FN3O6S.C10H13NO5/c1-16-24(35-19-12-17-4-5-18(13-19)31(17)26(32)37-27(2)10-3-11-27)29-15-30-25(16)36-23-9-8-21(14-22(23)28)38(33,34)20-6-7-20;1-10(5-2-6-10)15-9(14)16-11-7(12)3-4-8(11)13/h8-9,14-15,17-20H,3-7,10-13H2,1-2H3;2-6H2,1H3/t17-,18?,19?;/m0./s1
InChIKeySRSVPXMHNXFPKV-NSENWWOBSA-N
XLogP6.25
TPSA180.83 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500772.85
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (2,5-dioxopyrrolidin-1-yl) (1-methylcyclobutyl) carbonate;(1-methylcyclobutyl) (5S)-3-[6-(4-cyclopropylsulfonyl-2-fluorophenoxy)-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate with MolForge

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Related Compounds

tert-butyl 3-[6-(4-cyclopropylsulfonyl-2-fluorophenoxy)-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 58414647
2,2-dimethylpropyl 3-[6-(4-cyclopropylsulfonyl-2-fluorophenoxy)-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 58415030
(1-methylcyclopropyl) 3-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 46836063
3-[6-(4-cyclopropylsulfonyl-2-fluorophenoxy)-5-methylpyrimidin-4-yl]oxy-8-(2-methylpropylsulfonyl)-8-azabicyclo[3.2.1]octane
CID 58414894
(1-methylcyclobutyl) (1S,5S)-3-[7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 44820160
cyclobutyl 3-[6-(4-cyclopropylsulfonyl-2-fluoroanilino)-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 58415022
(1-methylcyclopropyl) 2-[6-(2-fluoro-4-methylsulfonylanilino)-5-methylpyrimidin-4-yl]oxy-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 58414589
tert-butyl 3-[6-(4-cyclopropylsulfonyl-2-methylanilino)-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 58415130
tert-butyl (4R,6S)-4-[6-(4-cyclopropylsulfonyl-2-methylphenoxy)-5-methylpyrimidin-4-yl]oxy-2-ethyl-6-methylpiperidine-1-carboxylate
CID 71243156
tert-butyl 3-[6-(2-fluoro-4-methylsulfonylanilino)-5-methylpyrimidin-4-yl]oxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 58414520
2-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-1-morpholin-4-ylethanone
CID 59856842
(1-methylcyclobutyl) 7-[6-[2-fluoro-4-(1,2,4-triazol-1-yl)anilino]-5-methylpyrimidin-4-yl]oxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 58414598

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) (1-methylcyclobutyl) carbonate;(1-methylcyclobutyl) (5S)-3-[6-(4-cyclopropylsulfonyl-2-fluorophenoxy)-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) (1-methylcyclobutyl) carbonate;(1-methylcyclobutyl) (5S)-3-[6-(4-cyclopropylsulfonyl-2-fluorophenoxy)-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 160918657) is (2,5-dioxopyrrolidin-1-yl) (1-methylcyclobutyl) carbonate;(1-methylcyclobutyl) (5S)-3-[6-(4-cyclopropylsulfonyl-2-fluorophenoxy)-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) (1-methylcyclobutyl) carbonate;(1-methylcyclobutyl) (5S)-3-[6-(4-cyclopropylsulfonyl-2-fluorophenoxy)-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) (1-methylcyclobutyl) carbonate;(1-methylcyclobutyl) (5S)-3-[6-(4-cyclopropylsulfonyl-2-fluorophenoxy)-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate is CC1(OC(=O)ON2C(=O)CCC2=O)CCC1.Cc1c(Oc2ccc(S(=O)(=O)C3CC3)cc2F)ncnc1OC1CC2CC[C@@H](C1)N2C(=O)OC1(C)CCC1.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) (1-methylcyclobutyl) carbonate;(1-methylcyclobutyl) (5S)-3-[6-(4-cyclopropylsulfonyl-2-fluorophenoxy)-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is SRSVPXMHNXFPKV-NSENWWOBSA-N. The full InChI is InChI=1S/C27H32FN3O6S.C10H13NO5/c1-16-24(35-19-12-17-4-5-18(13-19)31(17)26(32)37-27(2)10-3-11-27)29-15-30-25(16)36-23-9-8-21(14-22(23)28)38(33,34)20-6-7-20;1-10(5-2-6-10)15-9(14)16-11-7(12)3-4-8(11)13/h8-9,14-15,17-20H,3-7,10-13H2,1-2H3;2-6H2,1H3/t17-,18?,19?;/m0./s1.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) (1-methylcyclobutyl) carbonate;(1-methylcyclobutyl) (5S)-3-[6-(4-cyclopropylsulfonyl-2-fluorophenoxy)-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
(2,5-dioxopyrrolidin-1-yl) (1-methylcyclobutyl) carbonate;(1-methylcyclobutyl) (5S)-3-[6-(4-cyclopropylsulfonyl-2-fluorophenoxy)-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 772.85 g/mol, XLogP of 6.25, 9 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) (1-methylcyclobutyl) carbonate;(1-methylcyclobutyl) (5S)-3-[6-(4-cyclopropylsulfonyl-2-fluorophenoxy)-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 160918657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).