1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)butan-1-one

C20H28N4O2 — CID 120747962

IUPAC1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)butan-1-one
SMILESCC(C)(C)c1noc(CCCC(=O)N2C[C@@H](N)[C@H](c3ccccc3)C2)n1
InChIInChI=1S/C20H28N4O2/c1-20(2,3)19-22-17(26-23-19)10-7-11-18(25)24-12-15(16(21)13-24)14-8-5-4-6-9-14/h4-6,8-9,15-16H,7,10-13,21H2,1-3H3/t15-,16+/m0/s1
InChIKeyNEHRBEVMICGIHM-JKSUJKDBSA-N
MW356.47 g/mol
LogP2.64
Rot. Bonds5

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

1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)butan-1-one (PubChem CID 120747962) has the molecular formula C20H28N4O2 and a molecular weight of 356.47 g/mol. Its IUPAC name is 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)butan-1-one.

Molecular Properties

Compound Name1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)butan-1-one
PubChem CID120747962
Molecular FormulaC20H28N4O2
Molecular Weight356.47 g/mol
Exact Mass356.22
IUPAC Name1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)butan-1-one
SMILESCC(C)(C)c1noc(CCCC(=O)N2C[C@@H](N)[C@H](c3ccccc3)C2)n1
InChIInChI=1S/C20H28N4O2/c1-20(2,3)19-22-17(26-23-19)10-7-11-18(25)24-12-15(16(21)13-24)14-8-5-4-6-9-14/h4-6,8-9,15-16H,7,10-13,21H2,1-3H3/t15-,16+/m0/s1
InChIKeyNEHRBEVMICGIHM-JKSUJKDBSA-N
XLogP2.64
TPSA85.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 52.64
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-methyl-1,2,4-oxadiazol-5-yl)butan-1-one;hydrochloride
CID 120747963
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
4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-(4-methyl-2-phenylpiperazin-1-yl)butan-1-one
CID 55668750
4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]butan-1-one
CID 55670430
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
4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-[(3S)-3-hydroxypyrrolidin-1-yl]butan-1-one
CID 146125776
N-[6-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-6-oxohexyl]acetamide
CID 120750320
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-phenylpropan-1-one;hydrochloride
CID 120749289
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]-4-(2,5-dimethylthiophen-3-yl)butan-1-one;hydrochloride
CID 120746096
4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-[3-(methylamino)piperidin-1-yl]butan-1-one
CID 119492880

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)butan-1-one?
The IUPAC name of 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)butan-1-one (CID 120747962) is 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)butan-1-one.
What is the SMILES notation for 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)butan-1-one?
The canonical SMILES for 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)butan-1-one is CC(C)(C)c1noc(CCCC(=O)N2C[C@@H](N)[C@H](c3ccccc3)C2)n1.
What is the InChIKey of 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)butan-1-one?
The InChIKey is NEHRBEVMICGIHM-JKSUJKDBSA-N. The full InChI is InChI=1S/C20H28N4O2/c1-20(2,3)19-22-17(26-23-19)10-7-11-18(25)24-12-15(16(21)13-24)14-8-5-4-6-9-14/h4-6,8-9,15-16H,7,10-13,21H2,1-3H3/t15-,16+/m0/s1.
What are the key properties of 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)butan-1-one?
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)butan-1-one has a molecular weight of 356.47 g/mol, XLogP of 2.64, 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-tert-butyl-1,2,4-oxadiazol-5-yl)butan-1-one is sourced from PubChem (CID 120747962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).