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

C20H27FN4O2 — CID 59650676

IUPAC(3R)-3-amino-1-[(2S)-2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-4-(2-fluorophenyl)butan-1-one
SMILESCC(C)(C)c1noc([C@@H]2CCCN2C(=O)C[C@H](N)Cc2ccccc2F)n1
InChIInChI=1S/C20H27FN4O2/c1-20(2,3)19-23-18(27-24-19)16-9-6-10-25(16)17(26)12-14(22)11-13-7-4-5-8-15(13)21/h4-5,7-8,14,16H,6,9-12,22H2,1-3H3/t14-,16+/m1/s1
InChIKeyMDCLVORXPXOHQE-ZBFHGGJFSA-N
MW374.46 g/mol
LogP3.13
Rot. Bonds5

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

(3R)-3-amino-1-[(2S)-2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-4-(2-fluorophenyl)butan-1-one (PubChem CID 59650676) has the molecular formula C20H27FN4O2 and a molecular weight of 374.46 g/mol. Its IUPAC name is (3R)-3-amino-1-[(2S)-2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-4-(2-fluorophenyl)butan-1-one.

Molecular Properties

Compound Name(3R)-3-amino-1-[(2S)-2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-4-(2-fluorophenyl)butan-1-one
PubChem CID59650676
Molecular FormulaC20H27FN4O2
Molecular Weight374.46 g/mol
Exact Mass374.21
IUPAC Name(3R)-3-amino-1-[(2S)-2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-4-(2-fluorophenyl)butan-1-one
SMILESCC(C)(C)c1noc([C@@H]2CCCN2C(=O)C[C@H](N)Cc2ccccc2F)n1
InChIInChI=1S/C20H27FN4O2/c1-20(2,3)19-23-18(27-24-19)16-9-6-10-25(16)17(26)12-14(22)11-13-7-4-5-8-15(13)21/h4-5,7-8,14,16H,6,9-12,22H2,1-3H3/t14-,16+/m1/s1
InChIKeyMDCLVORXPXOHQE-ZBFHGGJFSA-N
XLogP3.13
TPSA85.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.46
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-1-[(2S)-2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-4-(2-fluorophenyl)butan-1-one?
The IUPAC name of (3R)-3-amino-1-[(2S)-2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-4-(2-fluorophenyl)butan-1-one (CID 59650676) is (3R)-3-amino-1-[(2S)-2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-4-(2-fluorophenyl)butan-1-one.
What is the SMILES notation for (3R)-3-amino-1-[(2S)-2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-4-(2-fluorophenyl)butan-1-one?
The canonical SMILES for (3R)-3-amino-1-[(2S)-2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-4-(2-fluorophenyl)butan-1-one is CC(C)(C)c1noc([C@@H]2CCCN2C(=O)C[C@H](N)Cc2ccccc2F)n1.
What is the InChIKey of (3R)-3-amino-1-[(2S)-2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-4-(2-fluorophenyl)butan-1-one?
The InChIKey is MDCLVORXPXOHQE-ZBFHGGJFSA-N. The full InChI is InChI=1S/C20H27FN4O2/c1-20(2,3)19-23-18(27-24-19)16-9-6-10-25(16)17(26)12-14(22)11-13-7-4-5-8-15(13)21/h4-5,7-8,14,16H,6,9-12,22H2,1-3H3/t14-,16+/m1/s1.
What are the key properties of (3R)-3-amino-1-[(2S)-2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-4-(2-fluorophenyl)butan-1-one?
(3R)-3-amino-1-[(2S)-2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-4-(2-fluorophenyl)butan-1-one has a molecular weight of 374.46 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-1-[(2S)-2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-4-(2-fluorophenyl)butan-1-one is sourced from PubChem (CID 59650676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).