tert-butyl N-[2-methyl-4-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-oxobutan-2-yl]carbamate

C18H29N3O3 — CID 56794240

IUPACtert-butyl N-[2-methyl-4-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-oxobutan-2-yl]carbamate
SMILESCC1c2cccn2CCN1C(=O)CC(C)(C)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H29N3O3/c1-13-14-8-7-9-20(14)10-11-21(13)15(22)12-18(5,6)19-16(23)24-17(2,3)4/h7-9,13H,10-12H2,1-6H3,(H,19,23)
InChIKeyQEYZXAPLVLTSGR-UHFFFAOYSA-N
MW335.45 g/mol
LogP3.08
Rot. Bonds3

About tert-butyl N-[2-methyl-4-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-oxobutan-2-yl]carbamate

tert-butyl N-[2-methyl-4-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-oxobutan-2-yl]carbamate (PubChem CID 56794240) has the molecular formula C18H29N3O3 and a molecular weight of 335.45 g/mol. Its IUPAC name is tert-butyl N-[2-methyl-4-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-methyl-4-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-oxobutan-2-yl]carbamate
PubChem CID56794240
Molecular FormulaC18H29N3O3
Molecular Weight335.45 g/mol
Exact Mass335.22
IUPAC Nametert-butyl N-[2-methyl-4-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-oxobutan-2-yl]carbamate
SMILESCC1c2cccn2CCN1C(=O)CC(C)(C)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H29N3O3/c1-13-14-8-7-9-20(14)10-11-21(13)15(22)12-18(5,6)19-16(23)24-17(2,3)4/h7-9,13H,10-12H2,1-6H3,(H,19,23)
InChIKeyQEYZXAPLVLTSGR-UHFFFAOYSA-N
XLogP3.08
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-methyl-4-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[2-methyl-4-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-oxobutan-2-yl]carbamate (CID 56794240) is tert-butyl N-[2-methyl-4-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[2-methyl-4-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[2-methyl-4-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-oxobutan-2-yl]carbamate is CC1c2cccn2CCN1C(=O)CC(C)(C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-methyl-4-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-oxobutan-2-yl]carbamate?
The InChIKey is QEYZXAPLVLTSGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O3/c1-13-14-8-7-9-20(14)10-11-21(13)15(22)12-18(5,6)19-16(23)24-17(2,3)4/h7-9,13H,10-12H2,1-6H3,(H,19,23).
What are the key properties of tert-butyl N-[2-methyl-4-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-oxobutan-2-yl]carbamate?
tert-butyl N-[2-methyl-4-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-oxobutan-2-yl]carbamate has a molecular weight of 335.45 g/mol, XLogP of 3.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-methyl-4-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-oxobutan-2-yl]carbamate is sourced from PubChem (CID 56794240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).