methyl 2-bromo-3-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)propanoate

C12H21BrN2O2 — CID 81100436

IUPACmethyl 2-bromo-3-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)propanoate
SMILESCOC(=O)C(Br)CN1CC2CCCN2CC1C
InChIInChI=1S/C12H21BrN2O2/c1-9-6-14-5-3-4-10(14)7-15(9)8-11(13)12(16)17-2/h9-11H,3-8H2,1-2H3
InChIKeyMFROXCMOYQSCHY-UHFFFAOYSA-N
MW305.22 g/mol
LogP1.09
Rot. Bonds3

About methyl 2-bromo-3-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)propanoate

methyl 2-bromo-3-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)propanoate (PubChem CID 81100436) has the molecular formula C12H21BrN2O2 and a molecular weight of 305.22 g/mol. Its IUPAC name is methyl 2-bromo-3-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)propanoate.

Molecular Properties

Compound Namemethyl 2-bromo-3-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)propanoate
PubChem CID81100436
Molecular FormulaC12H21BrN2O2
Molecular Weight305.22 g/mol
Exact Mass304.08
IUPAC Namemethyl 2-bromo-3-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)propanoate
SMILESCOC(=O)C(Br)CN1CC2CCCN2CC1C
InChIInChI=1S/C12H21BrN2O2/c1-9-6-14-5-3-4-10(14)7-15(9)8-11(13)12(16)17-2/h9-11H,3-8H2,1-2H3
InChIKeyMFROXCMOYQSCHY-UHFFFAOYSA-N
XLogP1.09
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.22
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

methyl 2-amino-4-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)butanoate
CID 79943465
2-amino-3-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)propanoic acid
CID 79938635
methyl 2-bromo-3-(3-piperidin-1-ylpyrrolidin-1-yl)propanoate
CID 81100758
methyl 2-bromo-3-(2,5-dimethylpiperidin-1-yl)propanoate
CID 81100770
methyl 2,2-dimethyl-3-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)propanoate
CID 79938716
3-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)propane-1,2-diol
CID 115773027
1-cyclopropyl-2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethanamine
CID 79938013
1-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)propan-2-one
CID 79943883
3-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-(propan-2-ylamino)propan-1-ol
CID 79936540
3-methyl-2-(2,3,3-trimethylbutyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 83147463
2-ethyl-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 112734151
3,3-dimethyl-1-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)butan-2-one
CID 79943168

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-3-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)propanoate?
The IUPAC name of methyl 2-bromo-3-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)propanoate (CID 81100436) is methyl 2-bromo-3-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)propanoate.
What is the SMILES notation for methyl 2-bromo-3-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)propanoate?
The canonical SMILES for methyl 2-bromo-3-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)propanoate is COC(=O)C(Br)CN1CC2CCCN2CC1C.
What is the InChIKey of methyl 2-bromo-3-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)propanoate?
The InChIKey is MFROXCMOYQSCHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21BrN2O2/c1-9-6-14-5-3-4-10(14)7-15(9)8-11(13)12(16)17-2/h9-11H,3-8H2,1-2H3.
What are the key properties of methyl 2-bromo-3-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)propanoate?
methyl 2-bromo-3-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)propanoate has a molecular weight of 305.22 g/mol, XLogP of 1.09, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-3-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)propanoate is sourced from PubChem (CID 81100436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).