tert-butyl N-[(E)-2-[(1-bromo-5-cyclopropyl-4-oxo-6,7-dihydropyrrolo[3,4-c]pyridin-2-yl)methyl]-3-fluoroprop-2-enyl]carbamate

C19H25BrFN3O3 — CID 154637371

IUPACtert-butyl N-[(E)-2-[(1-bromo-5-cyclopropyl-4-oxo-6,7-dihydropyrrolo[3,4-c]pyridin-2-yl)methyl]-3-fluoroprop-2-enyl]carbamate
SMILESCC(C)(C)OC(=O)NC/C(=C\F)Cn1cc2c(c1Br)CCN(C1CC1)C2=O
InChIInChI=1S/C19H25BrFN3O3/c1-19(2,3)27-18(26)22-9-12(8-21)10-23-11-15-14(16(23)20)6-7-24(17(15)25)13-4-5-13/h8,11,13H,4-7,9-10H2,1-3H3,(H,22,26)/b12-8+
InChIKeyXRJBTDWJMYWDQE-XYOKQWHBSA-N
MW442.33 g/mol
LogP3.79
Rot. Bonds5

About tert-butyl N-[(E)-2-[(1-bromo-5-cyclopropyl-4-oxo-6,7-dihydropyrrolo[3,4-c]pyridin-2-yl)methyl]-3-fluoroprop-2-enyl]carbamate

tert-butyl N-[(E)-2-[(1-bromo-5-cyclopropyl-4-oxo-6,7-dihydropyrrolo[3,4-c]pyridin-2-yl)methyl]-3-fluoroprop-2-enyl]carbamate (PubChem CID 154637371) has the molecular formula C19H25BrFN3O3 and a molecular weight of 442.33 g/mol. Its IUPAC name is tert-butyl N-[(E)-2-[(1-bromo-5-cyclopropyl-4-oxo-6,7-dihydropyrrolo[3,4-c]pyridin-2-yl)methyl]-3-fluoroprop-2-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E)-2-[(1-bromo-5-cyclopropyl-4-oxo-6,7-dihydropyrrolo[3,4-c]pyridin-2-yl)methyl]-3-fluoroprop-2-enyl]carbamate
PubChem CID154637371
Molecular FormulaC19H25BrFN3O3
Molecular Weight442.33 g/mol
Exact Mass441.11
IUPAC Nametert-butyl N-[(E)-2-[(1-bromo-5-cyclopropyl-4-oxo-6,7-dihydropyrrolo[3,4-c]pyridin-2-yl)methyl]-3-fluoroprop-2-enyl]carbamate
SMILESCC(C)(C)OC(=O)NC/C(=C\F)Cn1cc2c(c1Br)CCN(C1CC1)C2=O
InChIInChI=1S/C19H25BrFN3O3/c1-19(2,3)27-18(26)22-9-12(8-21)10-23-11-15-14(16(23)20)6-7-24(17(15)25)13-4-5-13/h8,11,13H,4-7,9-10H2,1-3H3,(H,22,26)/b12-8+
InChIKeyXRJBTDWJMYWDQE-XYOKQWHBSA-N
XLogP3.79
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.33
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[(E)-2-[(1-bromo-5-cyclopropyl-4-oxo-6,7-dihydropyrrolo[3,4-c]pyridin-2-yl)methyl]-3-fluoroprop-2-enyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(E)-2-[(5-cyclopropyl-1-methyl-4-oxo-6,7-dihydropyrrolo[3,4-c]pyridin-2-yl)methyl]-3-fluoroprop-2-enyl]carbamate
CID 154637393
1-bromo-5-cyclopropyl-2-[(2E)-2-(fluoromethylidene)butyl]-6,7-dihydropyrrolo[3,4-c]pyridin-4-one
CID 154989085
tert-butyl N-[(E)-3-fluoro-2-[(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)oxymethyl]prop-2-enyl]carbamate;2-cyclopropyl-6-[(2E)-2-(fluoromethylidene)butoxy]-3,4-dihydroisoquinolin-1-one
CID 159495695
[(E)-2-[[5-cyclopropyl-1-(3-fluorophenyl)-4-oxo-6,7-dihydropyrrolo[3,4-c]pyridin-2-yl]methyl]-3-fluoroprop-2-enyl] carbamate
CID 175341998
tert-butyl N-[(E)-2-[[3-(tert-butylcarbamoyl)pyrrol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamate
CID 154637536
tert-butyl N-[(E)-2-[[4-(dimethylcarbamoyl)pyrazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamate
CID 154637385
tert-butyl N-[2-(chloromethyl)-3-fluoroprop-2-enyl]carbamate
CID 153388228
[2-[(5-cyclopropyl-1-methyl-4-oxo-6,7-dihydropyrrolo[3,4-c]pyridin-2-yl)methyl]-3-fluoro-4,4-dimethylpent-2-enyl] carbamate
CID 175874472
2-[7-[(E)-3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetic acid
CID 155339193
tert-butyl N-[(E)-2-[[4-(6-bromo-2-pyridinyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamate
CID 153406467
4-[(Z)-3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoxy]benzoic acid
CID 146417752
4-[(E)-3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoxy]benzoic acid
CID 153384791

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E)-2-[(1-bromo-5-cyclopropyl-4-oxo-6,7-dihydropyrrolo[3,4-c]pyridin-2-yl)methyl]-3-fluoroprop-2-enyl]carbamate?
The IUPAC name of tert-butyl N-[(E)-2-[(1-bromo-5-cyclopropyl-4-oxo-6,7-dihydropyrrolo[3,4-c]pyridin-2-yl)methyl]-3-fluoroprop-2-enyl]carbamate (CID 154637371) is tert-butyl N-[(E)-2-[(1-bromo-5-cyclopropyl-4-oxo-6,7-dihydropyrrolo[3,4-c]pyridin-2-yl)methyl]-3-fluoroprop-2-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[(E)-2-[(1-bromo-5-cyclopropyl-4-oxo-6,7-dihydropyrrolo[3,4-c]pyridin-2-yl)methyl]-3-fluoroprop-2-enyl]carbamate?
The canonical SMILES for tert-butyl N-[(E)-2-[(1-bromo-5-cyclopropyl-4-oxo-6,7-dihydropyrrolo[3,4-c]pyridin-2-yl)methyl]-3-fluoroprop-2-enyl]carbamate is CC(C)(C)OC(=O)NC/C(=C\F)Cn1cc2c(c1Br)CCN(C1CC1)C2=O.
What is the InChIKey of tert-butyl N-[(E)-2-[(1-bromo-5-cyclopropyl-4-oxo-6,7-dihydropyrrolo[3,4-c]pyridin-2-yl)methyl]-3-fluoroprop-2-enyl]carbamate?
The InChIKey is XRJBTDWJMYWDQE-XYOKQWHBSA-N. The full InChI is InChI=1S/C19H25BrFN3O3/c1-19(2,3)27-18(26)22-9-12(8-21)10-23-11-15-14(16(23)20)6-7-24(17(15)25)13-4-5-13/h8,11,13H,4-7,9-10H2,1-3H3,(H,22,26)/b12-8+.
What are the key properties of tert-butyl N-[(E)-2-[(1-bromo-5-cyclopropyl-4-oxo-6,7-dihydropyrrolo[3,4-c]pyridin-2-yl)methyl]-3-fluoroprop-2-enyl]carbamate?
tert-butyl N-[(E)-2-[(1-bromo-5-cyclopropyl-4-oxo-6,7-dihydropyrrolo[3,4-c]pyridin-2-yl)methyl]-3-fluoroprop-2-enyl]carbamate has a molecular weight of 442.33 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E)-2-[(1-bromo-5-cyclopropyl-4-oxo-6,7-dihydropyrrolo[3,4-c]pyridin-2-yl)methyl]-3-fluoroprop-2-enyl]carbamate is sourced from PubChem (CID 154637371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).