tert-butyl N-[4-amino-3-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)butan-2-yl]carbamate

C17H34N4O2 — CID 102730326

IUPACtert-butyl N-[4-amino-3-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)butan-2-yl]carbamate
SMILESCC(NC(=O)OC(C)(C)C)C(CN)N1CC2CCCN2CC1C
InChIInChI=1S/C17H34N4O2/c1-12-10-20-8-6-7-14(20)11-21(12)15(9-18)13(2)19-16(22)23-17(3,4)5/h12-15H,6-11,18H2,1-5H3,(H,19,22)
InChIKeyDZCBWIARSNEDJK-UHFFFAOYSA-N
MW326.49 g/mol
LogP1.40
Rot. Bonds4

About tert-butyl N-[4-amino-3-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)butan-2-yl]carbamate

tert-butyl N-[4-amino-3-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)butan-2-yl]carbamate (PubChem CID 102730326) has the molecular formula C17H34N4O2 and a molecular weight of 326.49 g/mol. Its IUPAC name is tert-butyl N-[4-amino-3-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)butan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-amino-3-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)butan-2-yl]carbamate
PubChem CID102730326
Molecular FormulaC17H34N4O2
Molecular Weight326.49 g/mol
Exact Mass326.27
IUPAC Nametert-butyl N-[4-amino-3-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)butan-2-yl]carbamate
SMILESCC(NC(=O)OC(C)(C)C)C(CN)N1CC2CCCN2CC1C
InChIInChI=1S/C17H34N4O2/c1-12-10-20-8-6-7-14(20)11-21(12)15(9-18)13(2)19-16(22)23-17(3,4)5/h12-15H,6-11,18H2,1-5H3,(H,19,22)
InChIKeyDZCBWIARSNEDJK-UHFFFAOYSA-N
XLogP1.40
TPSA70.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.49
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[4-amino-3-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)butan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-amino-3-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)butan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[4-amino-3-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)butan-2-yl]carbamate (CID 102730326) is tert-butyl N-[4-amino-3-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)butan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-amino-3-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)butan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-amino-3-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)butan-2-yl]carbamate is CC(NC(=O)OC(C)(C)C)C(CN)N1CC2CCCN2CC1C.
What is the InChIKey of tert-butyl N-[4-amino-3-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)butan-2-yl]carbamate?
The InChIKey is DZCBWIARSNEDJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34N4O2/c1-12-10-20-8-6-7-14(20)11-21(12)15(9-18)13(2)19-16(22)23-17(3,4)5/h12-15H,6-11,18H2,1-5H3,(H,19,22).
What are the key properties of tert-butyl N-[4-amino-3-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)butan-2-yl]carbamate?
tert-butyl N-[4-amino-3-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)butan-2-yl]carbamate has a molecular weight of 326.49 g/mol, XLogP of 1.40, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-amino-3-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)butan-2-yl]carbamate is sourced from PubChem (CID 102730326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).