tert-butyl 2-[3-[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl]-1-bicyclo[1.1.1]pentanyl]acetate

C20H26FNO3 — CID 159794941

IUPACtert-butyl 2-[3-[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl]-1-bicyclo[1.1.1]pentanyl]acetate
SMILESC[C@@H](C(=O)Nc1ccc(F)cc1)C12CC(CC(=O)OC(C)(C)C)(C1)C2
InChIInChI=1S/C20H26FNO3/c1-13(17(24)22-15-7-5-14(21)6-8-15)20-10-19(11-20,12-20)9-16(23)25-18(2,3)4/h5-8,13H,9-12H2,1-4H3,(H,22,24)/t13-,19?,20?/m0/s1
InChIKeyIUGJLHFHSRFHBU-LJLKPOLSSA-N
MW347.43 g/mol
LogP4.30
Rot. Bonds5

About tert-butyl 2-[3-[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl]-1-bicyclo[1.1.1]pentanyl]acetate

tert-butyl 2-[3-[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl]-1-bicyclo[1.1.1]pentanyl]acetate (PubChem CID 159794941) has the molecular formula C20H26FNO3 and a molecular weight of 347.43 g/mol. Its IUPAC name is tert-butyl 2-[3-[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl]-1-bicyclo[1.1.1]pentanyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[3-[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl]-1-bicyclo[1.1.1]pentanyl]acetate
PubChem CID159794941
Molecular FormulaC20H26FNO3
Molecular Weight347.43 g/mol
Exact Mass347.19
IUPAC Nametert-butyl 2-[3-[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl]-1-bicyclo[1.1.1]pentanyl]acetate
SMILESC[C@@H](C(=O)Nc1ccc(F)cc1)C12CC(CC(=O)OC(C)(C)C)(C1)C2
InChIInChI=1S/C20H26FNO3/c1-13(17(24)22-15-7-5-14(21)6-8-15)20-10-19(11-20,12-20)9-16(23)25-18(2,3)4/h5-8,13H,9-12H2,1-4H3,(H,22,24)/t13-,19?,20?/m0/s1
InChIKeyIUGJLHFHSRFHBU-LJLKPOLSSA-N
XLogP4.30
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.43
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl]-1-bicyclo[1.1.1]pentanyl]acetate?
The IUPAC name of tert-butyl 2-[3-[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl]-1-bicyclo[1.1.1]pentanyl]acetate (CID 159794941) is tert-butyl 2-[3-[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl]-1-bicyclo[1.1.1]pentanyl]acetate.
What is the SMILES notation for tert-butyl 2-[3-[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl]-1-bicyclo[1.1.1]pentanyl]acetate?
The canonical SMILES for tert-butyl 2-[3-[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl]-1-bicyclo[1.1.1]pentanyl]acetate is C[C@@H](C(=O)Nc1ccc(F)cc1)C12CC(CC(=O)OC(C)(C)C)(C1)C2.
What is the InChIKey of tert-butyl 2-[3-[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl]-1-bicyclo[1.1.1]pentanyl]acetate?
The InChIKey is IUGJLHFHSRFHBU-LJLKPOLSSA-N. The full InChI is InChI=1S/C20H26FNO3/c1-13(17(24)22-15-7-5-14(21)6-8-15)20-10-19(11-20,12-20)9-16(23)25-18(2,3)4/h5-8,13H,9-12H2,1-4H3,(H,22,24)/t13-,19?,20?/m0/s1.
What are the key properties of tert-butyl 2-[3-[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl]-1-bicyclo[1.1.1]pentanyl]acetate?
tert-butyl 2-[3-[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl]-1-bicyclo[1.1.1]pentanyl]acetate has a molecular weight of 347.43 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl]-1-bicyclo[1.1.1]pentanyl]acetate is sourced from PubChem (CID 159794941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).