1-(3-aminopyrrolidin-1-yl)-3-[5-(2-bromophenyl)-1,3-oxazol-2-yl]propan-1-one

C16H18BrN3O2 — CID 119482722

IUPAC1-(3-aminopyrrolidin-1-yl)-3-[5-(2-bromophenyl)-1,3-oxazol-2-yl]propan-1-one
SMILESNC1CCN(C(=O)CCc2ncc(-c3ccccc3Br)o2)C1
InChIInChI=1S/C16H18BrN3O2/c17-13-4-2-1-3-12(13)14-9-19-15(22-14)5-6-16(21)20-8-7-11(18)10-20/h1-4,9,11H,5-8,10,18H2
InChIKeyVDPQSYTVDNJBJU-UHFFFAOYSA-N
MW364.24 g/mol
LogP2.60
Rot. Bonds4

About 1-(3-aminopyrrolidin-1-yl)-3-[5-(2-bromophenyl)-1,3-oxazol-2-yl]propan-1-one

1-(3-aminopyrrolidin-1-yl)-3-[5-(2-bromophenyl)-1,3-oxazol-2-yl]propan-1-one (PubChem CID 119482722) has the molecular formula C16H18BrN3O2 and a molecular weight of 364.24 g/mol. Its IUPAC name is 1-(3-aminopyrrolidin-1-yl)-3-[5-(2-bromophenyl)-1,3-oxazol-2-yl]propan-1-one.

Molecular Properties

Compound Name1-(3-aminopyrrolidin-1-yl)-3-[5-(2-bromophenyl)-1,3-oxazol-2-yl]propan-1-one
PubChem CID119482722
Molecular FormulaC16H18BrN3O2
Molecular Weight364.24 g/mol
Exact Mass363.06
IUPAC Name1-(3-aminopyrrolidin-1-yl)-3-[5-(2-bromophenyl)-1,3-oxazol-2-yl]propan-1-one
SMILESNC1CCN(C(=O)CCc2ncc(-c3ccccc3Br)o2)C1
InChIInChI=1S/C16H18BrN3O2/c17-13-4-2-1-3-12(13)14-9-19-15(22-14)5-6-16(21)20-8-7-11(18)10-20/h1-4,9,11H,5-8,10,18H2
InChIKeyVDPQSYTVDNJBJU-UHFFFAOYSA-N
XLogP2.60
TPSA72.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.24
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3R)-3-aminopiperidin-1-yl]-3-[5-(2-bromophenyl)-1,3-oxazol-2-yl]propan-1-one
CID 124593535
1-(3-aminopiperidin-1-yl)-3-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]propan-1-one
CID 119379130
1-(4-aminopiperidin-1-yl)-3-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]propan-1-one
CID 119374553
1-[(3R)-3-hydroxypyrrolidin-1-yl]-3-(5-phenyl-1,3-oxazol-2-yl)propan-1-one
CID 111560993
3-[(3R)-1-[3-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]propanoyl]piperidin-3-yl]propanoic acid
CID 124701703
3-[5-(2-bromophenyl)-1,3-oxazol-2-yl]-1-(2,3-dimethylpiperazin-1-yl)propan-1-one;dihydrochloride
CID 120571841
1-[3-(aminomethyl)pyrrolidin-1-yl]-3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propan-1-one
CID 119483167
1-[3-(aminomethyl)pyrrolidin-1-yl]-3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]propan-1-one
CID 119484802
3-[5-(2-bromophenyl)-1,3-oxazol-2-yl]-N-pyrrolidin-3-ylpropanamide
CID 119451068
3-[5-(2-chlorophenyl)-1,3-oxazol-2-yl]-1-[3-(methylamino)piperidin-1-yl]propan-1-one
CID 119488208
3-[5-(2-chlorophenyl)-1,3-oxazol-2-yl]-1-[4-(methylaminomethyl)piperidin-1-yl]propan-1-one;dihydrochloride
CID 119543119
1-[[5-(2-bromophenyl)-1,3-oxazol-2-yl]methyl]piperidine-4-carboxylic acid
CID 119907746

Frequently Asked Questions

What is the IUPAC name of 1-(3-aminopyrrolidin-1-yl)-3-[5-(2-bromophenyl)-1,3-oxazol-2-yl]propan-1-one?
The IUPAC name of 1-(3-aminopyrrolidin-1-yl)-3-[5-(2-bromophenyl)-1,3-oxazol-2-yl]propan-1-one (CID 119482722) is 1-(3-aminopyrrolidin-1-yl)-3-[5-(2-bromophenyl)-1,3-oxazol-2-yl]propan-1-one.
What is the SMILES notation for 1-(3-aminopyrrolidin-1-yl)-3-[5-(2-bromophenyl)-1,3-oxazol-2-yl]propan-1-one?
The canonical SMILES for 1-(3-aminopyrrolidin-1-yl)-3-[5-(2-bromophenyl)-1,3-oxazol-2-yl]propan-1-one is NC1CCN(C(=O)CCc2ncc(-c3ccccc3Br)o2)C1.
What is the InChIKey of 1-(3-aminopyrrolidin-1-yl)-3-[5-(2-bromophenyl)-1,3-oxazol-2-yl]propan-1-one?
The InChIKey is VDPQSYTVDNJBJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN3O2/c17-13-4-2-1-3-12(13)14-9-19-15(22-14)5-6-16(21)20-8-7-11(18)10-20/h1-4,9,11H,5-8,10,18H2.
What are the key properties of 1-(3-aminopyrrolidin-1-yl)-3-[5-(2-bromophenyl)-1,3-oxazol-2-yl]propan-1-one?
1-(3-aminopyrrolidin-1-yl)-3-[5-(2-bromophenyl)-1,3-oxazol-2-yl]propan-1-one has a molecular weight of 364.24 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-aminopyrrolidin-1-yl)-3-[5-(2-bromophenyl)-1,3-oxazol-2-yl]propan-1-one is sourced from PubChem (CID 119482722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).