trans-ethyl (1S,3S)-3-(5-bromo-3-methylpyrazin-2-yl)oxycyclopentane-1-carboxylate

C13H17BrN2O3 — CID 150563040

IUPACtrans-ethyl (1S,3S)-3-(5-bromo-3-methylpyrazin-2-yl)oxycyclopentane-1-carboxylate
SMILESCCOC(=O)[C@H]1CC[C@H](Oc2ncc(Br)nc2C)C1
InChIInChI=1S/C13H17BrN2O3/c1-3-18-13(17)9-4-5-10(6-9)19-12-8(2)16-11(14)7-15-12/h7,9-10H,3-6H2,1-2H3/t9-,10-/m0/s1
InChIKeyIKGIMJYKQZVTIY-UWVGGRQHSA-N
MW329.19 g/mol
LogP2.66
Rot. Bonds4

About trans-ethyl (1S,3S)-3-(5-bromo-3-methylpyrazin-2-yl)oxycyclopentane-1-carboxylate

trans-ethyl (1S,3S)-3-(5-bromo-3-methylpyrazin-2-yl)oxycyclopentane-1-carboxylate (PubChem CID 150563040) has the molecular formula C13H17BrN2O3 and a molecular weight of 329.19 g/mol. Its IUPAC name is trans-ethyl (1S,3S)-3-(5-bromo-3-methylpyrazin-2-yl)oxycyclopentane-1-carboxylate.

Molecular Properties

Compound Nametrans-ethyl (1S,3S)-3-(5-bromo-3-methylpyrazin-2-yl)oxycyclopentane-1-carboxylate
PubChem CID150563040
Molecular FormulaC13H17BrN2O3
Molecular Weight329.19 g/mol
Exact Mass328.04
IUPAC Nametrans-ethyl (1S,3S)-3-(5-bromo-3-methylpyrazin-2-yl)oxycyclopentane-1-carboxylate
SMILESCCOC(=O)[C@H]1CC[C@H](Oc2ncc(Br)nc2C)C1
InChIInChI=1S/C13H17BrN2O3/c1-3-18-13(17)9-4-5-10(6-9)19-12-8(2)16-11(14)7-15-12/h7,9-10H,3-6H2,1-2H3/t9-,10-/m0/s1
InChIKeyIKGIMJYKQZVTIY-UWVGGRQHSA-N
XLogP2.66
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.19
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

diethyl cyclopentane-1,3-dicarboxylate
CID 66930159
1-[3-(5-bromo-3-methylpyrazin-2-yl)oxypyrrolidin-1-yl]-2-methoxyethanone
CID 167350868
trans-ethyl (1R,3R)-3-ethoxycyclopentane-1-carboxylate
CID 125113084
trans-ethyl (1S,3S)-3-ethoxycyclopentane-1-carboxylate
CID 125113083
tert-butyl 4-(5-bromo-3-methylpyrazin-2-yl)oxypiperidine-1-carboxylate
CID 167350484
ethyl 3-(4-octylphenoxy)cyclopentane-1-carboxylate
CID 150842881
ethyl 4-pyrimidin-2-yloxycyclohexane-1-carboxylate
CID 86642054
ethyl 3,4-dihydroxycyclohexane-1-carboxylate
CID 134861534
ethyl 4-(4-bromo-1,3-thiazol-2-yl)cyclohexane-1-carboxylate
CID 125499503
ethyl 3-[tert-butyl(dimethyl)silyl]oxycyclopentane-1-carboxylate
CID 141450623
azane;ethyl cyclopropanecarboxylate;hydrochloride
CID 174491802
ethyl 3-[5-[4-(hydroxymethyl)-3-methyl-1,2-oxazol-5-yl]pyrazin-2-yl]oxycyclohexane-1-carboxylate
CID 175084700

Frequently Asked Questions

What is the IUPAC name of trans-ethyl (1S,3S)-3-(5-bromo-3-methylpyrazin-2-yl)oxycyclopentane-1-carboxylate?
The IUPAC name of trans-ethyl (1S,3S)-3-(5-bromo-3-methylpyrazin-2-yl)oxycyclopentane-1-carboxylate (CID 150563040) is trans-ethyl (1S,3S)-3-(5-bromo-3-methylpyrazin-2-yl)oxycyclopentane-1-carboxylate.
What is the SMILES notation for trans-ethyl (1S,3S)-3-(5-bromo-3-methylpyrazin-2-yl)oxycyclopentane-1-carboxylate?
The canonical SMILES for trans-ethyl (1S,3S)-3-(5-bromo-3-methylpyrazin-2-yl)oxycyclopentane-1-carboxylate is CCOC(=O)[C@H]1CC[C@H](Oc2ncc(Br)nc2C)C1.
What is the InChIKey of trans-ethyl (1S,3S)-3-(5-bromo-3-methylpyrazin-2-yl)oxycyclopentane-1-carboxylate?
The InChIKey is IKGIMJYKQZVTIY-UWVGGRQHSA-N. The full InChI is InChI=1S/C13H17BrN2O3/c1-3-18-13(17)9-4-5-10(6-9)19-12-8(2)16-11(14)7-15-12/h7,9-10H,3-6H2,1-2H3/t9-,10-/m0/s1.
What are the key properties of trans-ethyl (1S,3S)-3-(5-bromo-3-methylpyrazin-2-yl)oxycyclopentane-1-carboxylate?
trans-ethyl (1S,3S)-3-(5-bromo-3-methylpyrazin-2-yl)oxycyclopentane-1-carboxylate has a molecular weight of 329.19 g/mol, XLogP of 2.66, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-ethyl (1S,3S)-3-(5-bromo-3-methylpyrazin-2-yl)oxycyclopentane-1-carboxylate is sourced from PubChem (CID 150563040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).