[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 5-(4-fluorophenyl)furan-2-carboxylate

C18H20FNO4 — CID 8995464

IUPAC[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 5-(4-fluorophenyl)furan-2-carboxylate
SMILESC[C@H](OC(=O)c1ccc(-c2ccc(F)cc2)o1)C(=O)NC(C)(C)C
InChIInChI=1S/C18H20FNO4/c1-11(16(21)20-18(2,3)4)23-17(22)15-10-9-14(24-15)12-5-7-13(19)8-6-12/h5-11H,1-4H3,(H,20,21)/t11-/m0/s1
InChIKeyJHCPWWMADCUHHU-NSHDSACASA-N
MW333.36 g/mol
LogP3.55
Rot. Bonds4

About [(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 5-(4-fluorophenyl)furan-2-carboxylate

[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 5-(4-fluorophenyl)furan-2-carboxylate (PubChem CID 8995464) has the molecular formula C18H20FNO4 and a molecular weight of 333.36 g/mol. Its IUPAC name is [(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 5-(4-fluorophenyl)furan-2-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 5-(4-fluorophenyl)furan-2-carboxylate
PubChem CID8995464
Molecular FormulaC18H20FNO4
Molecular Weight333.36 g/mol
Exact Mass333.14
IUPAC Name[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 5-(4-fluorophenyl)furan-2-carboxylate
SMILESC[C@H](OC(=O)c1ccc(-c2ccc(F)cc2)o1)C(=O)NC(C)(C)C
InChIInChI=1S/C18H20FNO4/c1-11(16(21)20-18(2,3)4)23-17(22)15-10-9-14(24-15)12-5-7-13(19)8-6-12/h5-11H,1-4H3,(H,20,21)/t11-/m0/s1
InChIKeyJHCPWWMADCUHHU-NSHDSACASA-N
XLogP3.55
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.36
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 5-(4-fluorophenyl)furan-2-carboxylate
CID 8995585
[1-(dimethylamino)-1-oxopropan-2-yl] 5-(4-fluorophenyl)furan-2-carboxylate
CID 42893493
[1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 5-(4-fluorophenyl)furan-2-carboxylate
CID 55422980
[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 5-(4-fluorophenyl)furan-2-carboxylate
CID 17480605
[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 5-(4-fluorophenyl)furan-2-carboxylate
CID 8995433
[(2R)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 5-(4-acetylphenyl)furan-2-carboxylate
CID 8950941
5-(4-fluorophenyl)-N-propan-2-ylfuran-2-carboxamide
CID 4290851
[1-(tert-butylamino)-1-oxopropan-2-yl] 2,4-difluorobenzoate
CID 46619687
[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 5-(4-nitrophenyl)furan-2-carboxylate
CID 71905277
[(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 5-(4-nitrophenyl)furan-2-carboxylate
CID 92519718
[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl] 3,5-difluorobenzoate
CID 8728350
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 5-(4-acetylphenyl)furan-2-carboxylate
CID 7727900

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 5-(4-fluorophenyl)furan-2-carboxylate?
The IUPAC name of [(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 5-(4-fluorophenyl)furan-2-carboxylate (CID 8995464) is [(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 5-(4-fluorophenyl)furan-2-carboxylate.
What is the SMILES notation for [(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 5-(4-fluorophenyl)furan-2-carboxylate?
The canonical SMILES for [(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 5-(4-fluorophenyl)furan-2-carboxylate is C[C@H](OC(=O)c1ccc(-c2ccc(F)cc2)o1)C(=O)NC(C)(C)C.
What is the InChIKey of [(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 5-(4-fluorophenyl)furan-2-carboxylate?
The InChIKey is JHCPWWMADCUHHU-NSHDSACASA-N. The full InChI is InChI=1S/C18H20FNO4/c1-11(16(21)20-18(2,3)4)23-17(22)15-10-9-14(24-15)12-5-7-13(19)8-6-12/h5-11H,1-4H3,(H,20,21)/t11-/m0/s1.
What are the key properties of [(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 5-(4-fluorophenyl)furan-2-carboxylate?
[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 5-(4-fluorophenyl)furan-2-carboxylate has a molecular weight of 333.36 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 5-(4-fluorophenyl)furan-2-carboxylate is sourced from PubChem (CID 8995464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).