tert-butyl 8-carbamoyl-6-chloro-7-(3-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate

C19H21ClFN3O3 — CID 66585009

IUPACtert-butyl 8-carbamoyl-6-chloro-7-(3-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCn2c(Cl)c(-c3cccc(F)c3)c(C(N)=O)c2C1
InChIInChI=1S/C19H21ClFN3O3/c1-19(2,3)27-18(26)23-7-8-24-13(10-23)15(17(22)25)14(16(24)20)11-5-4-6-12(21)9-11/h4-6,9H,7-8,10H2,1-3H3,(H2,22,25)
InChIKeyBYNBTJHXXCCDLH-UHFFFAOYSA-N
MW393.85 g/mol
LogP3.80
Rot. Bonds2

About tert-butyl 8-carbamoyl-6-chloro-7-(3-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate

tert-butyl 8-carbamoyl-6-chloro-7-(3-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate (PubChem CID 66585009) has the molecular formula C19H21ClFN3O3 and a molecular weight of 393.85 g/mol. Its IUPAC name is tert-butyl 8-carbamoyl-6-chloro-7-(3-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 8-carbamoyl-6-chloro-7-(3-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate
PubChem CID66585009
Molecular FormulaC19H21ClFN3O3
Molecular Weight393.85 g/mol
Exact Mass393.13
IUPAC Nametert-butyl 8-carbamoyl-6-chloro-7-(3-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCn2c(Cl)c(-c3cccc(F)c3)c(C(N)=O)c2C1
InChIInChI=1S/C19H21ClFN3O3/c1-19(2,3)27-18(26)23-7-8-24-13(10-23)15(17(22)25)14(16(24)20)11-5-4-6-12(21)9-11/h4-6,9H,7-8,10H2,1-3H3,(H2,22,25)
InChIKeyBYNBTJHXXCCDLH-UHFFFAOYSA-N
XLogP3.80
TPSA77.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.85
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-chloro-7-(3-fluorophenyl)-2-N-(1,1,1-trifluoro-2-methylpropan-2-yl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxamide
CID 66584839
6-chloro-7-(3-fluorophenyl)-2-N-(3-hydroxy-2,2-dimethylpropyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxamide
CID 66585025
tert-butyl 8-carbamoyl-7-cyano-6-pyridin-3-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate
CID 68887894
tert-butyl 10-(2-chloro-2-oxoacetyl)-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylate
CID 10044224
ethyl 6-chloro-7-(3-fluorophenyl)-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine-8-carboxylate
CID 66585038
6-chloro-2-N-(2-methylpropyl)-7-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxamide
CID 89486338
tert-butyl 4-[N'-[(3-fluorophenyl)methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111044150
tert-butyl 3-carbamoyl-2-(4-fluoro-3-methylphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 118085424
[1-tert-butyl-2-carbamoyloxy-6-chloro-7-(3-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-8-yl] carbamate
CID 122452915
tert-butyl 3-(3-methoxyphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate
CID 166597537
[2-carbamoyloxy-6-chloro-7-(3-fluorophenyl)-2-(3-hydroxy-2,2-dimethylpropyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-ium-8-yl] carbamate
CID 122452871
tert-butyl 4-(3-fluorophenyl)-3-methylpiperazine-1-carboxylate
CID 166723804

Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-carbamoyl-6-chloro-7-(3-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate?
The IUPAC name of tert-butyl 8-carbamoyl-6-chloro-7-(3-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate (CID 66585009) is tert-butyl 8-carbamoyl-6-chloro-7-(3-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate.
What is the SMILES notation for tert-butyl 8-carbamoyl-6-chloro-7-(3-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate?
The canonical SMILES for tert-butyl 8-carbamoyl-6-chloro-7-(3-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate is CC(C)(C)OC(=O)N1CCn2c(Cl)c(-c3cccc(F)c3)c(C(N)=O)c2C1.
What is the InChIKey of tert-butyl 8-carbamoyl-6-chloro-7-(3-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate?
The InChIKey is BYNBTJHXXCCDLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClFN3O3/c1-19(2,3)27-18(26)23-7-8-24-13(10-23)15(17(22)25)14(16(24)20)11-5-4-6-12(21)9-11/h4-6,9H,7-8,10H2,1-3H3,(H2,22,25).
What are the key properties of tert-butyl 8-carbamoyl-6-chloro-7-(3-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate?
tert-butyl 8-carbamoyl-6-chloro-7-(3-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate has a molecular weight of 393.85 g/mol, XLogP of 3.80, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 8-carbamoyl-6-chloro-7-(3-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate is sourced from PubChem (CID 66585009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).