(2R)-2-amino-1-[2-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]propan-1-one;hydrochloride

C16H20BrClN4O2 — CID 119323885

IUPAC(2R)-2-amino-1-[2-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]propan-1-one;hydrochloride
SMILESC[C@@H](N)C(=O)N1CCCC1c1nc(Cc2ccc(Br)cc2)no1.Cl
InChIInChI=1S/C16H19BrN4O2.ClH/c1-10(18)16(22)21-8-2-3-13(21)15-19-14(20-23-15)9-11-4-6-12(17)7-5-11;/h4-7,10,13H,2-3,8-9,18H2,1H3;1H/t10-,13?;/m1./s1
InChIKeyKEGYTSKTDUTPTC-HXOUFFEYSA-N
MW415.72 g/mol
LogP2.86
Rot. Bonds4

About (2R)-2-amino-1-[2-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]propan-1-one;hydrochloride

(2R)-2-amino-1-[2-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]propan-1-one;hydrochloride (PubChem CID 119323885) has the molecular formula C16H20BrClN4O2 and a molecular weight of 415.72 g/mol. Its IUPAC name is (2R)-2-amino-1-[2-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]propan-1-one;hydrochloride.

Molecular Properties

Compound Name(2R)-2-amino-1-[2-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]propan-1-one;hydrochloride
PubChem CID119323885
Molecular FormulaC16H20BrClN4O2
Molecular Weight415.72 g/mol
Exact Mass414.05
IUPAC Name(2R)-2-amino-1-[2-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]propan-1-one;hydrochloride
SMILESC[C@@H](N)C(=O)N1CCCC1c1nc(Cc2ccc(Br)cc2)no1.Cl
InChIInChI=1S/C16H19BrN4O2.ClH/c1-10(18)16(22)21-8-2-3-13(21)15-19-14(20-23-15)9-11-4-6-12(17)7-5-11;/h4-7,10,13H,2-3,8-9,18H2,1H3;1H/t10-,13?;/m1./s1
InChIKeyKEGYTSKTDUTPTC-HXOUFFEYSA-N
XLogP2.86
TPSA85.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.72
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-1-[(2R)-2-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]ethanone
CID 124700038
[2-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-cyclopropylmethanone
CID 166202227
1-[2-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-(methylamino)ethanone
CID 119784058
3-[(4-bromophenyl)methyl]-5-[1-(6-chloro-2-methylpyrimidin-4-yl)pyrrolidin-2-yl]-1,2,4-oxadiazole
CID 75370572
[(2S)-2-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-[(2S)-oxolan-2-yl]methanone
CID 97212309
4-[2-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-6-chloropyrimidin-2-amine
CID 75370574
3-[(4-bromophenyl)methyl]-5-[1-(6-ethyl-2-methylpyrimidin-4-yl)pyrrolidin-2-yl]-1,2,4-oxadiazole
CID 133460661
1-[2-[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-phenylethanone;hydrochloride
CID 120868817
2-methylpropyl (2S)-2-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate
CID 166545124
(2R)-2-amino-1-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]propan-1-one;hydrochloride
CID 119112336
[2-[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(5-nitrofuran-2-yl)methanone;hydrochloride
CID 120865283
3-[(4-bromophenyl)methyl]-5-[(2R)-1-(3-nitro-2-pyridinyl)pyrrolidin-2-yl]-1,2,4-oxadiazole
CID 97212220

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-1-[2-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]propan-1-one;hydrochloride?
The IUPAC name of (2R)-2-amino-1-[2-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]propan-1-one;hydrochloride (CID 119323885) is (2R)-2-amino-1-[2-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]propan-1-one;hydrochloride.
What is the SMILES notation for (2R)-2-amino-1-[2-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]propan-1-one;hydrochloride?
The canonical SMILES for (2R)-2-amino-1-[2-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]propan-1-one;hydrochloride is C[C@@H](N)C(=O)N1CCCC1c1nc(Cc2ccc(Br)cc2)no1.Cl.
What is the InChIKey of (2R)-2-amino-1-[2-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]propan-1-one;hydrochloride?
The InChIKey is KEGYTSKTDUTPTC-HXOUFFEYSA-N. The full InChI is InChI=1S/C16H19BrN4O2.ClH/c1-10(18)16(22)21-8-2-3-13(21)15-19-14(20-23-15)9-11-4-6-12(17)7-5-11;/h4-7,10,13H,2-3,8-9,18H2,1H3;1H/t10-,13?;/m1./s1.
What are the key properties of (2R)-2-amino-1-[2-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]propan-1-one;hydrochloride?
(2R)-2-amino-1-[2-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]propan-1-one;hydrochloride has a molecular weight of 415.72 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-1-[2-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]propan-1-one;hydrochloride is sourced from PubChem (CID 119323885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).