2-(tert-butylamino)-1-[(4S)-4-fluoro-2-(5-methyl-1,3,4-oxadiazole-2-carbonyl)pyrrolidin-1-yl]ethanone

C14H21FN4O3 — CID 91538433

IUPAC2-(tert-butylamino)-1-[(4S)-4-fluoro-2-(5-methyl-1,3,4-oxadiazole-2-carbonyl)pyrrolidin-1-yl]ethanone
SMILESCc1nnc(C(=O)C2C[C@H](F)CN2C(=O)CNC(C)(C)C)o1
InChIInChI=1S/C14H21FN4O3/c1-8-17-18-13(22-8)12(21)10-5-9(15)7-19(10)11(20)6-16-14(2,3)4/h9-10,16H,5-7H2,1-4H3/t9-,10?/m0/s1
InChIKeyWNFPENFRRDDUDG-RGURZIINSA-N
MW312.35 g/mol
LogP0.89
Rot. Bonds4

About 2-(tert-butylamino)-1-[(4S)-4-fluoro-2-(5-methyl-1,3,4-oxadiazole-2-carbonyl)pyrrolidin-1-yl]ethanone

2-(tert-butylamino)-1-[(4S)-4-fluoro-2-(5-methyl-1,3,4-oxadiazole-2-carbonyl)pyrrolidin-1-yl]ethanone (PubChem CID 91538433) has the molecular formula C14H21FN4O3 and a molecular weight of 312.35 g/mol. Its IUPAC name is 2-(tert-butylamino)-1-[(4S)-4-fluoro-2-(5-methyl-1,3,4-oxadiazole-2-carbonyl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(tert-butylamino)-1-[(4S)-4-fluoro-2-(5-methyl-1,3,4-oxadiazole-2-carbonyl)pyrrolidin-1-yl]ethanone
PubChem CID91538433
Molecular FormulaC14H21FN4O3
Molecular Weight312.35 g/mol
Exact Mass312.16
IUPAC Name2-(tert-butylamino)-1-[(4S)-4-fluoro-2-(5-methyl-1,3,4-oxadiazole-2-carbonyl)pyrrolidin-1-yl]ethanone
SMILESCc1nnc(C(=O)C2C[C@H](F)CN2C(=O)CNC(C)(C)C)o1
InChIInChI=1S/C14H21FN4O3/c1-8-17-18-13(22-8)12(21)10-5-9(15)7-19(10)11(20)6-16-14(2,3)4/h9-10,16H,5-7H2,1-4H3/t9-,10?/m0/s1
InChIKeyWNFPENFRRDDUDG-RGURZIINSA-N
XLogP0.89
TPSA88.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(tert-butylamino)-1-[(4S)-4-fluoro-2-(5-methyl-1,3,4-oxadiazole-2-carbonyl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(tert-butylamino)-1-[(4S)-4-fluoro-2-(5-methyl-1,3,4-oxadiazole-2-carbonyl)pyrrolidin-1-yl]ethanone (CID 91538433) is 2-(tert-butylamino)-1-[(4S)-4-fluoro-2-(5-methyl-1,3,4-oxadiazole-2-carbonyl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(tert-butylamino)-1-[(4S)-4-fluoro-2-(5-methyl-1,3,4-oxadiazole-2-carbonyl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(tert-butylamino)-1-[(4S)-4-fluoro-2-(5-methyl-1,3,4-oxadiazole-2-carbonyl)pyrrolidin-1-yl]ethanone is Cc1nnc(C(=O)C2C[C@H](F)CN2C(=O)CNC(C)(C)C)o1.
What is the InChIKey of 2-(tert-butylamino)-1-[(4S)-4-fluoro-2-(5-methyl-1,3,4-oxadiazole-2-carbonyl)pyrrolidin-1-yl]ethanone?
The InChIKey is WNFPENFRRDDUDG-RGURZIINSA-N. The full InChI is InChI=1S/C14H21FN4O3/c1-8-17-18-13(22-8)12(21)10-5-9(15)7-19(10)11(20)6-16-14(2,3)4/h9-10,16H,5-7H2,1-4H3/t9-,10?/m0/s1.
What are the key properties of 2-(tert-butylamino)-1-[(4S)-4-fluoro-2-(5-methyl-1,3,4-oxadiazole-2-carbonyl)pyrrolidin-1-yl]ethanone?
2-(tert-butylamino)-1-[(4S)-4-fluoro-2-(5-methyl-1,3,4-oxadiazole-2-carbonyl)pyrrolidin-1-yl]ethanone has a molecular weight of 312.35 g/mol, XLogP of 0.89, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(tert-butylamino)-1-[(4S)-4-fluoro-2-(5-methyl-1,3,4-oxadiazole-2-carbonyl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 91538433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).