[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(3-butan-2-yl-1,2-oxazol-5-yl)methanone;hydrochloride

C18H24ClN3O2 — CID 120748897

IUPAC[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(3-butan-2-yl-1,2-oxazol-5-yl)methanone;hydrochloride
SMILESCCC(C)c1cc(C(=O)N2C[C@@H](N)[C@H](c3ccccc3)C2)on1.Cl
InChIInChI=1S/C18H23N3O2.ClH/c1-3-12(2)16-9-17(23-20-16)18(22)21-10-14(15(19)11-21)13-7-5-4-6-8-13;/h4-9,12,14-15H,3,10-11,19H2,1-2H3;1H/t12?,14-,15+;/m0./s1
InChIKeySKNOVVFINNNROU-QQOQJZKRSA-N
MW349.86 g/mol
LogP3.18
Rot. Bonds4

About [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(3-butan-2-yl-1,2-oxazol-5-yl)methanone;hydrochloride

[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(3-butan-2-yl-1,2-oxazol-5-yl)methanone;hydrochloride (PubChem CID 120748897) has the molecular formula C18H24ClN3O2 and a molecular weight of 349.86 g/mol. Its IUPAC name is [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(3-butan-2-yl-1,2-oxazol-5-yl)methanone;hydrochloride.

Molecular Properties

Compound Name[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(3-butan-2-yl-1,2-oxazol-5-yl)methanone;hydrochloride
PubChem CID120748897
Molecular FormulaC18H24ClN3O2
Molecular Weight349.86 g/mol
Exact Mass349.16
IUPAC Name[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(3-butan-2-yl-1,2-oxazol-5-yl)methanone;hydrochloride
SMILESCCC(C)c1cc(C(=O)N2C[C@@H](N)[C@H](c3ccccc3)C2)on1.Cl
InChIInChI=1S/C18H23N3O2.ClH/c1-3-12(2)16-9-17(23-20-16)18(22)21-10-14(15(19)11-21)13-7-5-4-6-8-13;/h4-9,12,14-15H,3,10-11,19H2,1-2H3;1H/t12?,14-,15+;/m0./s1
InChIKeySKNOVVFINNNROU-QQOQJZKRSA-N
XLogP3.18
TPSA72.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.86
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(3-methyl-1,2-oxazol-5-yl)methanone
CID 120743708
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(1-ethyl-3-propan-2-ylpyrazol-5-yl)methanone
CID 120750144
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(3-methyl-5-propan-2-yl-1,2-oxazol-4-yl)methanone;hydrochloride
CID 120747146
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-ethylbutan-1-one;hydrochloride
CID 120749321
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-methylpentan-1-one
CID 120746565
(2R)-4-[3-[(2S)-butan-2-yl]-1,2-oxazole-5-carbonyl]morpholine-2-carboxylic acid
CID 129414739
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(2-propan-2-ylquinolin-4-yl)methanone;dihydrochloride
CID 120747193
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-methyl-2-phenylbutan-1-one;hydrochloride
CID 120747473
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(5-ethyl-1H-pyrazol-3-yl)methanone;hydrochloride
CID 120747957
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(4-propylphenyl)methanone
CID 120746415
[3-[(2S)-butan-2-yl]-1,2-oxazol-5-yl]-[(3S)-3-(pyridin-2-ylmethoxy)pyrrolidin-1-yl]methanone
CID 96542508
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2,3-dimethylbutan-1-one
CID 120746721

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(3-butan-2-yl-1,2-oxazol-5-yl)methanone;hydrochloride?
The IUPAC name of [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(3-butan-2-yl-1,2-oxazol-5-yl)methanone;hydrochloride (CID 120748897) is [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(3-butan-2-yl-1,2-oxazol-5-yl)methanone;hydrochloride.
What is the SMILES notation for [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(3-butan-2-yl-1,2-oxazol-5-yl)methanone;hydrochloride?
The canonical SMILES for [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(3-butan-2-yl-1,2-oxazol-5-yl)methanone;hydrochloride is CCC(C)c1cc(C(=O)N2C[C@@H](N)[C@H](c3ccccc3)C2)on1.Cl.
What is the InChIKey of [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(3-butan-2-yl-1,2-oxazol-5-yl)methanone;hydrochloride?
The InChIKey is SKNOVVFINNNROU-QQOQJZKRSA-N. The full InChI is InChI=1S/C18H23N3O2.ClH/c1-3-12(2)16-9-17(23-20-16)18(22)21-10-14(15(19)11-21)13-7-5-4-6-8-13;/h4-9,12,14-15H,3,10-11,19H2,1-2H3;1H/t12?,14-,15+;/m0./s1.
What are the key properties of [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(3-butan-2-yl-1,2-oxazol-5-yl)methanone;hydrochloride?
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(3-butan-2-yl-1,2-oxazol-5-yl)methanone;hydrochloride has a molecular weight of 349.86 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(3-butan-2-yl-1,2-oxazol-5-yl)methanone;hydrochloride is sourced from PubChem (CID 120748897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).