2-amino-1-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]ethanone

C11H16N4O2 — CID 135098549

IUPAC2-amino-1-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]ethanone
SMILESNCC(=O)N1C[C@@H](Cc2cnccn2)[C@H](O)C1
InChIInChI=1S/C11H16N4O2/c12-4-11(17)15-6-8(10(16)7-15)3-9-5-13-1-2-14-9/h1-2,5,8,10,16H,3-4,6-7,12H2/t8-,10-/m1/s1
InChIKeyNVAQOYGDANPBKV-PSASIEDQSA-N
MW236.27 g/mol
LogP-1.20
Rot. Bonds3

About 2-amino-1-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]ethanone

2-amino-1-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]ethanone (PubChem CID 135098549) has the molecular formula C11H16N4O2 and a molecular weight of 236.27 g/mol. Its IUPAC name is 2-amino-1-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-amino-1-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]ethanone
PubChem CID135098549
Molecular FormulaC11H16N4O2
Molecular Weight236.27 g/mol
Exact Mass236.13
IUPAC Name2-amino-1-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]ethanone
SMILESNCC(=O)N1C[C@@H](Cc2cnccn2)[C@H](O)C1
InChIInChI=1S/C11H16N4O2/c12-4-11(17)15-6-8(10(16)7-15)3-9-5-13-1-2-14-9/h1-2,5,8,10,16H,3-4,6-7,12H2/t8-,10-/m1/s1
InChIKeyNVAQOYGDANPBKV-PSASIEDQSA-N
XLogP-1.20
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 5-1.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-amino-1-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]propan-1-one
CID 135100420
2-(2-hydroxyphenyl)-1-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]ethanone
CID 135110317
N-cyclooctyl-4-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]-4-oxobutanamide
CID 135105073
(E)-1-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]-3-phenylprop-2-en-1-one
CID 155506731
(5-chlorothiophen-2-yl)-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]methanone
CID 134700251
1-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone
CID 134712291
(2-ethylpyrimidin-5-yl)-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]methanone
CID 135118019
(3-amino-1H-pyrazol-5-yl)-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]methanone
CID 135111113
1-[3-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]-3-oxopropyl]pyridin-2-one
CID 155915351
3-(2,4-dimethylphenyl)-1-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]propan-1-one
CID 135119858
[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]-thiophen-3-ylmethanone
CID 134705378
[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]-(1-methylimidazol-4-yl)methanone
CID 135096827

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-amino-1-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]ethanone (CID 135098549) is 2-amino-1-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-amino-1-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-amino-1-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]ethanone is NCC(=O)N1C[C@@H](Cc2cnccn2)[C@H](O)C1.
What is the InChIKey of 2-amino-1-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]ethanone?
The InChIKey is NVAQOYGDANPBKV-PSASIEDQSA-N. The full InChI is InChI=1S/C11H16N4O2/c12-4-11(17)15-6-8(10(16)7-15)3-9-5-13-1-2-14-9/h1-2,5,8,10,16H,3-4,6-7,12H2/t8-,10-/m1/s1.
What are the key properties of 2-amino-1-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]ethanone?
2-amino-1-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]ethanone has a molecular weight of 236.27 g/mol, XLogP of -1.20, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 135098549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).