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

C20H28FN3O3 — CID 154637393

IUPACtert-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
SMILESCc1c2c(cn1C/C(=C/F)CNC(=O)OC(C)(C)C)C(=O)N(C1CC1)CC2
InChIInChI=1S/C20H28FN3O3/c1-13-16-7-8-24(15-5-6-15)18(25)17(16)12-23(13)11-14(9-21)10-22-19(26)27-20(2,3)4/h9,12,15H,5-8,10-11H2,1-4H3,(H,22,26)/b14-9+
InChIKeyURZNDWCEACOCRL-NTEUORMPSA-N
MW377.46 g/mol
LogP3.34
Rot. Bonds5

About 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

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 (PubChem CID 154637393) has the molecular formula C20H28FN3O3 and a molecular weight of 377.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID154637393
Molecular FormulaC20H28FN3O3
Molecular Weight377.46 g/mol
Exact Mass377.21
IUPAC Nametert-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
SMILESCc1c2c(cn1C/C(=C/F)CNC(=O)OC(C)(C)C)C(=O)N(C1CC1)CC2
InChIInChI=1S/C20H28FN3O3/c1-13-16-7-8-24(15-5-6-15)18(25)17(16)12-23(13)11-14(9-21)10-22-19(26)27-20(2,3)4/h9,12,15H,5-8,10-11H2,1-4H3,(H,22,26)/b14-9+
InChIKeyURZNDWCEACOCRL-NTEUORMPSA-N
XLogP3.34
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.46
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1c2c(cn1C/C(=C/F)CNC(=O)OC(C)(C)C)C(=O)N(C1CC1)CC2.
What is the InChIKey of 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?
The InChIKey is URZNDWCEACOCRL-NTEUORMPSA-N. The full InChI is InChI=1S/C20H28FN3O3/c1-13-16-7-8-24(15-5-6-15)18(25)17(16)12-23(13)11-14(9-21)10-22-19(26)27-20(2,3)4/h9,12,15H,5-8,10-11H2,1-4H3,(H,22,26)/b14-9+.
What are the key properties of 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?
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 has a molecular weight of 377.46 g/mol, XLogP of 3.34, 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-[(5-cyclopropyl-1-methyl-4-oxo-6,7-dihydropyrrolo[3,4-c]pyridin-2-yl)methyl]-3-fluoroprop-2-enyl]carbamate is sourced from PubChem (CID 154637393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).