tert-butyl (1S)-6-cyano-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate

C14H19N3O2 — CID 28819308

IUPACtert-butyl (1S)-6-cyano-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate
SMILESC[C@H]1c2ccc(C#N)n2CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C14H19N3O2/c1-10-12-6-5-11(9-15)17(12)8-7-16(10)13(18)19-14(2,3)4/h5-6,10H,7-8H2,1-4H3/t10-/m0/s1
InChIKeyHWUUOZDDKFLWBL-JTQLQIEISA-N
MW261.32 g/mol
LogP2.67
Rot. Bonds

About tert-butyl (1S)-6-cyano-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate

tert-butyl (1S)-6-cyano-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate (PubChem CID 28819308) has the molecular formula C14H19N3O2 and a molecular weight of 261.32 g/mol. Its IUPAC name is tert-butyl (1S)-6-cyano-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S)-6-cyano-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate
PubChem CID28819308
Molecular FormulaC14H19N3O2
Molecular Weight261.32 g/mol
Exact Mass261.15
IUPAC Nametert-butyl (1S)-6-cyano-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate
SMILESC[C@H]1c2ccc(C#N)n2CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C14H19N3O2/c1-10-12-6-5-11(9-15)17(12)8-7-16(10)13(18)19-14(2,3)4/h5-6,10H,7-8H2,1-4H3/t10-/m0/s1
InChIKeyHWUUOZDDKFLWBL-JTQLQIEISA-N
XLogP2.67
TPSA58.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl (1S)-6-cyano-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate with MolForge

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Related Compounds

tert-butyl (6S)-5,6-dimethyl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 154953281
tert-butyl 2-amino-3-cyano-7-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 146285644
tert-butyl 3-cyano-2-hydroxypyrrolidine-1-carboxylate
CID 129031348
tert-butyl (2S,3S,4S)-2-cyano-3,4-dihydroxypyrrolidine-1-carboxylate
CID 102474651
tert-butyl (2S)-4-(3-cyanophenyl)-2-methylpiperazine-1-carboxylate
CID 134515533
tert-butyl (2S)-2-(3-cyanophenyl)pyrrolidine-1-carboxylate
CID 91798847
tert-butyl (2R)-2-cyanopiperidine-1-carboxylate
CID 7019482
tert-butyl (2R)-4-cyano-2-methylpiperidine-1-carboxylate
CID 155905122
tert-butyl (2S)-4-benzyl-2-methyl-3-oxopiperazine-1-carboxylate
CID 70242311
tert-butyl 6-cyano-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 59529950
tert-butyl (3S,5R)-4-cyano-3,5-dimethylpiperidine-1-carboxylate
CID 178097443
tert-butyl (1R,5R)-6-cyano-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 124527489

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S)-6-cyano-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate?
The IUPAC name of tert-butyl (1S)-6-cyano-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate (CID 28819308) is tert-butyl (1S)-6-cyano-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate.
What is the SMILES notation for tert-butyl (1S)-6-cyano-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate?
The canonical SMILES for tert-butyl (1S)-6-cyano-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate is C[C@H]1c2ccc(C#N)n2CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (1S)-6-cyano-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate?
The InChIKey is HWUUOZDDKFLWBL-JTQLQIEISA-N. The full InChI is InChI=1S/C14H19N3O2/c1-10-12-6-5-11(9-15)17(12)8-7-16(10)13(18)19-14(2,3)4/h5-6,10H,7-8H2,1-4H3/t10-/m0/s1.
What are the key properties of tert-butyl (1S)-6-cyano-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate?
tert-butyl (1S)-6-cyano-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate has a molecular weight of 261.32 g/mol, XLogP of 2.67, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S)-6-cyano-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate is sourced from PubChem (CID 28819308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).