1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-4-(3-methyl-1,2,4-oxadiazol-5-yl)butan-1-one;hydrochloride

C17H23ClN4O2 — CID 120747963

IUPAC1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-4-(3-methyl-1,2,4-oxadiazol-5-yl)butan-1-one;hydrochloride
SMILESCc1noc(CCCC(=O)N2C[C@@H](N)[C@H](c3ccccc3)C2)n1.Cl
InChIInChI=1S/C17H22N4O2.ClH/c1-12-19-16(23-20-12)8-5-9-17(22)21-10-14(15(18)11-21)13-6-3-2-4-7-13;/h2-4,6-7,14-15H,5,8-11,18H2,1H3;1H/t14-,15+;/m0./s1
InChIKeyHFAKXHQIAWDUMX-LDXVYITESA-N
MW350.85 g/mol
LogP2.08
Rot. Bonds5

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

1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-4-(3-methyl-1,2,4-oxadiazol-5-yl)butan-1-one;hydrochloride (PubChem CID 120747963) has the molecular formula C17H23ClN4O2 and a molecular weight of 350.85 g/mol. Its IUPAC name is 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-4-(3-methyl-1,2,4-oxadiazol-5-yl)butan-1-one;hydrochloride.

Molecular Properties

Compound Name1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-4-(3-methyl-1,2,4-oxadiazol-5-yl)butan-1-one;hydrochloride
PubChem CID120747963
Molecular FormulaC17H23ClN4O2
Molecular Weight350.85 g/mol
Exact Mass350.15
IUPAC Name1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-4-(3-methyl-1,2,4-oxadiazol-5-yl)butan-1-one;hydrochloride
SMILESCc1noc(CCCC(=O)N2C[C@@H](N)[C@H](c3ccccc3)C2)n1.Cl
InChIInChI=1S/C17H22N4O2.ClH/c1-12-19-16(23-20-12)8-5-9-17(22)21-10-14(15(18)11-21)13-6-3-2-4-7-13;/h2-4,6-7,14-15H,5,8-11,18H2,1H3;1H/t14-,15+;/m0./s1
InChIKeyHFAKXHQIAWDUMX-LDXVYITESA-N
XLogP2.08
TPSA85.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.85
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)butan-1-one
CID 120747962
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butan-1-one
CID 120749036
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one;dihydrochloride
CID 120746666
1-(3-hydroxyazetidin-1-yl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)butan-1-one
CID 71853002
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-4-(2,5-dimethylthiophen-3-yl)butan-1-one;hydrochloride
CID 120746096
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]phenyl]methanone
CID 120748606
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-phenylpropan-1-one;hydrochloride
CID 120749289
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-4-(2,5-dimethylthiophen-3-yl)butan-1-one
CID 120746097
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-(4-methyl-5-phenyl-1,3-oxazol-2-yl)propan-1-one
CID 120748238
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-methoxypropan-1-one;hydrochloride
CID 120749123
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propan-1-one;dihydrochloride
CID 120748803
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-4-(2-phenylethoxy)butan-1-one;hydrochloride
CID 120748525

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-4-(3-methyl-1,2,4-oxadiazol-5-yl)butan-1-one;hydrochloride?
The IUPAC name of 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-4-(3-methyl-1,2,4-oxadiazol-5-yl)butan-1-one;hydrochloride (CID 120747963) is 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-4-(3-methyl-1,2,4-oxadiazol-5-yl)butan-1-one;hydrochloride.
What is the SMILES notation for 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-4-(3-methyl-1,2,4-oxadiazol-5-yl)butan-1-one;hydrochloride?
The canonical SMILES for 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-4-(3-methyl-1,2,4-oxadiazol-5-yl)butan-1-one;hydrochloride is Cc1noc(CCCC(=O)N2C[C@@H](N)[C@H](c3ccccc3)C2)n1.Cl.
What is the InChIKey of 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-4-(3-methyl-1,2,4-oxadiazol-5-yl)butan-1-one;hydrochloride?
The InChIKey is HFAKXHQIAWDUMX-LDXVYITESA-N. The full InChI is InChI=1S/C17H22N4O2.ClH/c1-12-19-16(23-20-12)8-5-9-17(22)21-10-14(15(18)11-21)13-6-3-2-4-7-13;/h2-4,6-7,14-15H,5,8-11,18H2,1H3;1H/t14-,15+;/m0./s1.
What are the key properties of 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-4-(3-methyl-1,2,4-oxadiazol-5-yl)butan-1-one;hydrochloride?
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-4-(3-methyl-1,2,4-oxadiazol-5-yl)butan-1-one;hydrochloride has a molecular weight of 350.85 g/mol, XLogP of 2.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-4-(3-methyl-1,2,4-oxadiazol-5-yl)butan-1-one;hydrochloride is sourced from PubChem (CID 120747963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).