2-amino-1-[(3R,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-2-methylpropan-1-one;hydrochloride

C13H22ClN3O3 — CID 154915545

IUPAC2-amino-1-[(3R,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-2-methylpropan-1-one;hydrochloride
SMILESCc1cc(C[C@@H]2CN(C(=O)C(C)(C)N)C[C@@H]2O)on1.Cl
InChIInChI=1S/C13H21N3O3.ClH/c1-8-4-10(19-15-8)5-9-6-16(7-11(9)17)12(18)13(2,3)14;/h4,9,11,17H,5-7,14H2,1-3H3;1H/t9-,11+;/m1./s1
InChIKeyKPSDAFGYGVVETF-XQKZEKTMSA-N
MW303.79 g/mol
LogP0.50
Rot. Bonds3

About 2-amino-1-[(3R,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-2-methylpropan-1-one;hydrochloride

2-amino-1-[(3R,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-2-methylpropan-1-one;hydrochloride (PubChem CID 154915545) has the molecular formula C13H22ClN3O3 and a molecular weight of 303.79 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]-2-methylpropan-1-one;hydrochloride.

Molecular Properties

Compound Name2-amino-1-[(3R,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-2-methylpropan-1-one;hydrochloride
PubChem CID154915545
Molecular FormulaC13H22ClN3O3
Molecular Weight303.79 g/mol
Exact Mass303.13
IUPAC Name2-amino-1-[(3R,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-2-methylpropan-1-one;hydrochloride
SMILESCc1cc(C[C@@H]2CN(C(=O)C(C)(C)N)C[C@@H]2O)on1.Cl
InChIInChI=1S/C13H21N3O3.ClH/c1-8-4-10(19-15-8)5-9-6-16(7-11(9)17)12(18)13(2,3)14;/h4,9,11,17H,5-7,14H2,1-3H3;1H/t9-,11+;/m1./s1
InChIKeyKPSDAFGYGVVETF-XQKZEKTMSA-N
XLogP0.50
TPSA92.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.79
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-amino-1-[(3R,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-2-methylpropan-1-one;hydrochloride with MolForge

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Related Compounds

2-amino-1-[(3R,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]ethanone
CID 135111947
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
(5-ethylthiophen-2-yl)-[(3S,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]methanone
CID 135098472
(3-chlorothiophen-2-yl)-[(3S,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]methanone
CID 134712194
[(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
2-amino-2-methyl-1-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]propan-1-one
CID 61264451
(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
2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl-[(3R,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]methanone
CID 134703787

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]-2-methylpropan-1-one;hydrochloride?
The IUPAC name of 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) is 2-amino-1-[(3R,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-2-methylpropan-1-one;hydrochloride.
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]-2-methylpropan-1-one;hydrochloride?
The canonical SMILES for 2-amino-1-[(3R,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-2-methylpropan-1-one;hydrochloride is Cc1cc(C[C@@H]2CN(C(=O)C(C)(C)N)C[C@@H]2O)on1.Cl.
What is the InChIKey of 2-amino-1-[(3R,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-2-methylpropan-1-one;hydrochloride?
The InChIKey is KPSDAFGYGVVETF-XQKZEKTMSA-N. The full InChI is InChI=1S/C13H21N3O3.ClH/c1-8-4-10(19-15-8)5-9-6-16(7-11(9)17)12(18)13(2,3)14;/h4,9,11,17H,5-7,14H2,1-3H3;1H/t9-,11+;/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]-2-methylpropan-1-one;hydrochloride?
2-amino-1-[(3R,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-2-methylpropan-1-one;hydrochloride has a molecular weight of 303.79 g/mol, XLogP of 0.50, 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]-2-methylpropan-1-one;hydrochloride is sourced from PubChem (CID 154915545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).