tert-butyl (3S)-3-[[(5S)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]butanoate

C15H20F6N2O5 — CID 11647480

IUPACtert-butyl (3S)-3-[[(5S)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]butanoate
SMILESC[C@@H](CC(=O)OC(C)(C)C)NC(=O)C1=NO[C@H](C(O)(C(F)(F)F)C(F)(F)F)C1
InChIInChI=1S/C15H20F6N2O5/c1-7(5-10(24)27-12(2,3)4)22-11(25)8-6-9(28-23-8)13(26,14(16,17)18)15(19,20)21/h7,9,26H,5-6H2,1-4H3,(H,22,25)/t7-,9-/m0/s1
InChIKeySBPVPWWNQIKSKL-CBAPKCEASA-N
MW422.32 g/mol
LogP2.22
Rot. Bonds5

About tert-butyl (3S)-3-[[(5S)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]butanoate

tert-butyl (3S)-3-[[(5S)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]butanoate (PubChem CID 11647480) has the molecular formula C15H20F6N2O5 and a molecular weight of 422.32 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[(5S)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]butanoate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[[(5S)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]butanoate
PubChem CID11647480
Molecular FormulaC15H20F6N2O5
Molecular Weight422.32 g/mol
Exact Mass422.13
IUPAC Nametert-butyl (3S)-3-[[(5S)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]butanoate
SMILESC[C@@H](CC(=O)OC(C)(C)C)NC(=O)C1=NO[C@H](C(O)(C(F)(F)F)C(F)(F)F)C1
InChIInChI=1S/C15H20F6N2O5/c1-7(5-10(24)27-12(2,3)4)22-11(25)8-6-9(28-23-8)13(26,14(16,17)18)15(19,20)21/h7,9,26H,5-6H2,1-4H3,(H,22,25)/t7-,9-/m0/s1
InChIKeySBPVPWWNQIKSKL-CBAPKCEASA-N
XLogP2.22
TPSA97.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.32
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl (3S)-3-[[(5S)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (3R)-3-[[(5R)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]butanoate
CID 11647479
3-methylpentan-3-yl 3-[[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]propanoate
CID 11539363
tert-butyl N-[[(5R)-3-(propan-2-ylcarbamoyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]carbamate
CID 97308013
1-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4,5-dihydro-1,2-oxazol-3-yl]-3-(2-methylheptan-3-yl)urea
CID 87137127
tert-butyl (3R)-3-(butanoylamino)butanoate
CID 149206745
1-(5-tert-butyl-4,5-dihydro-1,2-oxazol-3-yl)ethanone
CID 102418662
tert-butyl 3-(1-hydroxypropan-2-ylamino)butanoate
CID 110012338
tert-butyl (3R)-3-(cyclohexylamino)butanoate
CID 157049067
tert-butyl (3S)-3-[(4-tert-butylphenyl)carbamoylamino]butanoate
CID 67989065
2-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]amino]acetic acid
CID 87341796
tert-butyl 3-(4-cyclohexylbutylamino)butanoate
CID 159078132
propan-2-yl 3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 22406400

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[(5S)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]butanoate?
The IUPAC name of tert-butyl (3S)-3-[[(5S)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]butanoate (CID 11647480) is tert-butyl (3S)-3-[[(5S)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]butanoate.
What is the SMILES notation for tert-butyl (3S)-3-[[(5S)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]butanoate?
The canonical SMILES for tert-butyl (3S)-3-[[(5S)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]butanoate is C[C@@H](CC(=O)OC(C)(C)C)NC(=O)C1=NO[C@H](C(O)(C(F)(F)F)C(F)(F)F)C1.
What is the InChIKey of tert-butyl (3S)-3-[[(5S)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]butanoate?
The InChIKey is SBPVPWWNQIKSKL-CBAPKCEASA-N. The full InChI is InChI=1S/C15H20F6N2O5/c1-7(5-10(24)27-12(2,3)4)22-11(25)8-6-9(28-23-8)13(26,14(16,17)18)15(19,20)21/h7,9,26H,5-6H2,1-4H3,(H,22,25)/t7-,9-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[[(5S)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]butanoate?
tert-butyl (3S)-3-[[(5S)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]butanoate has a molecular weight of 422.32 g/mol, XLogP of 2.22, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[[(5S)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]butanoate is sourced from PubChem (CID 11647480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).