N-[[(2S,4S)-4-fluoro-1-(5-methyl-1,3,4-oxadiazol-2-yl)pyrrolidin-2-yl]methyl]-3-phenylprop-2-en-1-amine

C17H21FN4O — CID 154753626

IUPACN-[[(2S,4S)-4-fluoro-1-(5-methyl-1,3,4-oxadiazol-2-yl)pyrrolidin-2-yl]methyl]-3-phenylprop-2-en-1-amine
SMILESCc1nnc(N2C[C@@H](F)C[C@H]2CNCC=Cc2ccccc2)o1
InChIInChI=1S/C17H21FN4O/c1-13-20-21-17(23-13)22-12-15(18)10-16(22)11-19-9-5-8-14-6-3-2-4-7-14/h2-8,15-16,19H,9-12H2,1H3/t15-,16-/m0/s1
InChIKeyUFGVMEQAJLBCSV-HOTGVXAUSA-N
MW316.38 g/mol
LogP2.60
Rot. Bonds6

About N-[[(2S,4S)-4-fluoro-1-(5-methyl-1,3,4-oxadiazol-2-yl)pyrrolidin-2-yl]methyl]-3-phenylprop-2-en-1-amine

N-[[(2S,4S)-4-fluoro-1-(5-methyl-1,3,4-oxadiazol-2-yl)pyrrolidin-2-yl]methyl]-3-phenylprop-2-en-1-amine (PubChem CID 154753626) has the molecular formula C17H21FN4O and a molecular weight of 316.38 g/mol. Its IUPAC name is N-[[(2S,4S)-4-fluoro-1-(5-methyl-1,3,4-oxadiazol-2-yl)pyrrolidin-2-yl]methyl]-3-phenylprop-2-en-1-amine.

Molecular Properties

Compound NameN-[[(2S,4S)-4-fluoro-1-(5-methyl-1,3,4-oxadiazol-2-yl)pyrrolidin-2-yl]methyl]-3-phenylprop-2-en-1-amine
PubChem CID154753626
Molecular FormulaC17H21FN4O
Molecular Weight316.38 g/mol
Exact Mass316.17
IUPAC NameN-[[(2S,4S)-4-fluoro-1-(5-methyl-1,3,4-oxadiazol-2-yl)pyrrolidin-2-yl]methyl]-3-phenylprop-2-en-1-amine
SMILESCc1nnc(N2C[C@@H](F)C[C@H]2CNCC=Cc2ccccc2)o1
InChIInChI=1S/C17H21FN4O/c1-13-20-21-17(23-13)22-12-15(18)10-16(22)11-19-9-5-8-14-6-3-2-4-7-14/h2-8,15-16,19H,9-12H2,1H3/t15-,16-/m0/s1
InChIKeyUFGVMEQAJLBCSV-HOTGVXAUSA-N
XLogP2.60
TPSA54.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[(2S,4S)-4-fluoro-1-(5-methyl-1,3,4-oxadiazol-2-yl)pyrrolidin-2-yl]methyl]-3-phenylprop-2-en-1-amine?
The IUPAC name of N-[[(2S,4S)-4-fluoro-1-(5-methyl-1,3,4-oxadiazol-2-yl)pyrrolidin-2-yl]methyl]-3-phenylprop-2-en-1-amine (CID 154753626) is N-[[(2S,4S)-4-fluoro-1-(5-methyl-1,3,4-oxadiazol-2-yl)pyrrolidin-2-yl]methyl]-3-phenylprop-2-en-1-amine.
What is the SMILES notation for N-[[(2S,4S)-4-fluoro-1-(5-methyl-1,3,4-oxadiazol-2-yl)pyrrolidin-2-yl]methyl]-3-phenylprop-2-en-1-amine?
The canonical SMILES for N-[[(2S,4S)-4-fluoro-1-(5-methyl-1,3,4-oxadiazol-2-yl)pyrrolidin-2-yl]methyl]-3-phenylprop-2-en-1-amine is Cc1nnc(N2C[C@@H](F)C[C@H]2CNCC=Cc2ccccc2)o1.
What is the InChIKey of N-[[(2S,4S)-4-fluoro-1-(5-methyl-1,3,4-oxadiazol-2-yl)pyrrolidin-2-yl]methyl]-3-phenylprop-2-en-1-amine?
The InChIKey is UFGVMEQAJLBCSV-HOTGVXAUSA-N. The full InChI is InChI=1S/C17H21FN4O/c1-13-20-21-17(23-13)22-12-15(18)10-16(22)11-19-9-5-8-14-6-3-2-4-7-14/h2-8,15-16,19H,9-12H2,1H3/t15-,16-/m0/s1.
What are the key properties of N-[[(2S,4S)-4-fluoro-1-(5-methyl-1,3,4-oxadiazol-2-yl)pyrrolidin-2-yl]methyl]-3-phenylprop-2-en-1-amine?
N-[[(2S,4S)-4-fluoro-1-(5-methyl-1,3,4-oxadiazol-2-yl)pyrrolidin-2-yl]methyl]-3-phenylprop-2-en-1-amine has a molecular weight of 316.38 g/mol, XLogP of 2.60, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S,4S)-4-fluoro-1-(5-methyl-1,3,4-oxadiazol-2-yl)pyrrolidin-2-yl]methyl]-3-phenylprop-2-en-1-amine is sourced from PubChem (CID 154753626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).