[1-tert-butyl-2-carbamoyloxy-6-chloro-7-(3-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-8-yl] carbamate

C19H22ClFN4O4 — CID 122452915

IUPAC[1-tert-butyl-2-carbamoyloxy-6-chloro-7-(3-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-8-yl] carbamate
SMILESCC(C)(C)C1c2c(OC(N)=O)c(-c3cccc(F)c3)c(Cl)n2CCN1OC(N)=O
InChIInChI=1S/C19H22ClFN4O4/c1-19(2,3)15-13-14(28-17(22)26)12(10-5-4-6-11(21)9-10)16(20)24(13)7-8-25(15)29-18(23)27/h4-6,9,15H,7-8H2,1-3H3,(H2,22,26)(H2,23,27)
InChIKeyFNGGYFPYXHTIQP-UHFFFAOYSA-N
MW424.86 g/mol
LogP3.82
Rot. Bonds3

About [1-tert-butyl-2-carbamoyloxy-6-chloro-7-(3-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-8-yl] carbamate

[1-tert-butyl-2-carbamoyloxy-6-chloro-7-(3-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-8-yl] carbamate (PubChem CID 122452915) has the molecular formula C19H22ClFN4O4 and a molecular weight of 424.86 g/mol. Its IUPAC name is [1-tert-butyl-2-carbamoyloxy-6-chloro-7-(3-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-8-yl] carbamate.

Molecular Properties

Compound Name[1-tert-butyl-2-carbamoyloxy-6-chloro-7-(3-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-8-yl] carbamate
PubChem CID122452915
Molecular FormulaC19H22ClFN4O4
Molecular Weight424.86 g/mol
Exact Mass424.13
IUPAC Name[1-tert-butyl-2-carbamoyloxy-6-chloro-7-(3-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-8-yl] carbamate
SMILESCC(C)(C)C1c2c(OC(N)=O)c(-c3cccc(F)c3)c(Cl)n2CCN1OC(N)=O
InChIInChI=1S/C19H22ClFN4O4/c1-19(2,3)15-13-14(28-17(22)26)12(10-5-4-6-11(21)9-10)16(20)24(13)7-8-25(15)29-18(23)27/h4-6,9,15H,7-8H2,1-3H3,(H2,22,26)(H2,23,27)
InChIKeyFNGGYFPYXHTIQP-UHFFFAOYSA-N
XLogP3.82
TPSA112.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.86
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [1-tert-butyl-2-carbamoyloxy-6-chloro-7-(3-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-8-yl] carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [1-tert-butyl-2-carbamoyloxy-6-chloro-7-(3-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-8-yl] carbamate?
The IUPAC name of [1-tert-butyl-2-carbamoyloxy-6-chloro-7-(3-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-8-yl] carbamate (CID 122452915) is [1-tert-butyl-2-carbamoyloxy-6-chloro-7-(3-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-8-yl] carbamate.
What is the SMILES notation for [1-tert-butyl-2-carbamoyloxy-6-chloro-7-(3-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-8-yl] carbamate?
The canonical SMILES for [1-tert-butyl-2-carbamoyloxy-6-chloro-7-(3-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-8-yl] carbamate is CC(C)(C)C1c2c(OC(N)=O)c(-c3cccc(F)c3)c(Cl)n2CCN1OC(N)=O.
What is the InChIKey of [1-tert-butyl-2-carbamoyloxy-6-chloro-7-(3-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-8-yl] carbamate?
The InChIKey is FNGGYFPYXHTIQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClFN4O4/c1-19(2,3)15-13-14(28-17(22)26)12(10-5-4-6-11(21)9-10)16(20)24(13)7-8-25(15)29-18(23)27/h4-6,9,15H,7-8H2,1-3H3,(H2,22,26)(H2,23,27).
What are the key properties of [1-tert-butyl-2-carbamoyloxy-6-chloro-7-(3-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-8-yl] carbamate?
[1-tert-butyl-2-carbamoyloxy-6-chloro-7-(3-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-8-yl] carbamate has a molecular weight of 424.86 g/mol, XLogP of 3.82, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-tert-butyl-2-carbamoyloxy-6-chloro-7-(3-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-8-yl] carbamate is sourced from PubChem (CID 122452915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).