2-amino-1-[(3R,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]ethanone

C11H17N3O3 — CID 135111947

IUPAC2-amino-1-[(3R,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]ethanone
SMILESCc1cc(C[C@@H]2CN(C(=O)CN)C[C@@H]2O)on1
InChIInChI=1S/C11H17N3O3/c1-7-2-9(17-13-7)3-8-5-14(6-10(8)15)11(16)4-12/h2,8,10,15H,3-6,12H2,1H3/t8-,10+/m1/s1
InChIKeyDRXYDHCECXOXBD-SCZZXKLOSA-N
MW239.27 g/mol
LogP-0.70
Rot. Bonds3

About 2-amino-1-[(3R,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]ethanone

2-amino-1-[(3R,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]ethanone (PubChem CID 135111947) has the molecular formula C11H17N3O3 and a molecular weight of 239.27 g/mol. Its IUPAC name is 2-amino-1-[(3R,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-amino-1-[(3R,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]ethanone
PubChem CID135111947
Molecular FormulaC11H17N3O3
Molecular Weight239.27 g/mol
Exact Mass239.13
IUPAC Name2-amino-1-[(3R,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]ethanone
SMILESCc1cc(C[C@@H]2CN(C(=O)CN)C[C@@H]2O)on1
InChIInChI=1S/C11H17N3O3/c1-7-2-9(17-13-7)3-8-5-14(6-10(8)15)11(16)4-12/h2,8,10,15H,3-6,12H2,1H3/t8-,10+/m1/s1
InChIKeyDRXYDHCECXOXBD-SCZZXKLOSA-N
XLogP-0.70
TPSA92.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 5-0.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3R,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-2-methylsulfanylethanone
CID 135114259
2-(4-aminophenyl)-1-[(3R,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]ethanone;hydrochloride
CID 154915507
2-amino-1-[(3R,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-2-methylpropan-1-one;hydrochloride
CID 154915545
(5-ethylthiophen-2-yl)-[(3S,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]methanone
CID 135098472
1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-[(3R,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]ethanone
CID 135109516
[(3R,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-(4-hydroxy-3-methylphenyl)methanone
CID 135091669
(5-chloro-2-methylphenyl)-[(3S,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]methanone
CID 134698089
(5-fluoro-3-pyridinyl)-[(3R,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]methanone
CID 135120323
(2,4-difluorophenyl)-[(3R,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]methanone
CID 134699567
(5-chloro-2-fluorophenyl)-[(3R,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]methanone
CID 134708385
(3-chlorothiophen-2-yl)-[(3S,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]methanone
CID 134712194
5-[(3S,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidine-1-carbonyl]-1-methylpyridin-2-one
CID 135093330

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[(3R,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-amino-1-[(3R,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]ethanone (CID 135111947) is 2-amino-1-[(3R,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-amino-1-[(3R,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-amino-1-[(3R,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]ethanone is Cc1cc(C[C@@H]2CN(C(=O)CN)C[C@@H]2O)on1.
What is the InChIKey of 2-amino-1-[(3R,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]ethanone?
The InChIKey is DRXYDHCECXOXBD-SCZZXKLOSA-N. The full InChI is InChI=1S/C11H17N3O3/c1-7-2-9(17-13-7)3-8-5-14(6-10(8)15)11(16)4-12/h2,8,10,15H,3-6,12H2,1H3/t8-,10+/m1/s1.
What are the key properties of 2-amino-1-[(3R,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]ethanone?
2-amino-1-[(3R,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]ethanone has a molecular weight of 239.27 g/mol, XLogP of -0.70, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[(3R,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 135111947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).