tert-butyl N-[1,1,1-trifluoro-4-hydroxy-5-oxo-5-[[(1R)-1-phenylbutyl]amino]pentan-3-yl]carbamate

C20H29F3N2O4 — CID 20639955

IUPACtert-butyl N-[1,1,1-trifluoro-4-hydroxy-5-oxo-5-[[(1R)-1-phenylbutyl]amino]pentan-3-yl]carbamate
SMILESCCC[C@@H](NC(=O)C(O)C(CC(F)(F)F)NC(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C20H29F3N2O4/c1-5-9-14(13-10-7-6-8-11-13)24-17(27)16(26)15(12-20(21,22)23)25-18(28)29-19(2,3)4/h6-8,10-11,14-16,26H,5,9,12H2,1-4H3,(H,24,27)(H,25,28)/t14-,15?,16?/m1/s1
InChIKeyCJYMZMXRJWWULX-QQFBHYJXSA-N
MW418.46 g/mol
LogP3.85
Rot. Bonds8

About tert-butyl N-[1,1,1-trifluoro-4-hydroxy-5-oxo-5-[[(1R)-1-phenylbutyl]amino]pentan-3-yl]carbamate

tert-butyl N-[1,1,1-trifluoro-4-hydroxy-5-oxo-5-[[(1R)-1-phenylbutyl]amino]pentan-3-yl]carbamate (PubChem CID 20639955) has the molecular formula C20H29F3N2O4 and a molecular weight of 418.46 g/mol. Its IUPAC name is tert-butyl N-[1,1,1-trifluoro-4-hydroxy-5-oxo-5-[[(1R)-1-phenylbutyl]amino]pentan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1,1,1-trifluoro-4-hydroxy-5-oxo-5-[[(1R)-1-phenylbutyl]amino]pentan-3-yl]carbamate
PubChem CID20639955
Molecular FormulaC20H29F3N2O4
Molecular Weight418.46 g/mol
Exact Mass418.21
IUPAC Nametert-butyl N-[1,1,1-trifluoro-4-hydroxy-5-oxo-5-[[(1R)-1-phenylbutyl]amino]pentan-3-yl]carbamate
SMILESCCC[C@@H](NC(=O)C(O)C(CC(F)(F)F)NC(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C20H29F3N2O4/c1-5-9-14(13-10-7-6-8-11-13)24-17(27)16(26)15(12-20(21,22)23)25-18(28)29-19(2,3)4/h6-8,10-11,14-16,26H,5,9,12H2,1-4H3,(H,24,27)(H,25,28)/t14-,15?,16?/m1/s1
InChIKeyCJYMZMXRJWWULX-QQFBHYJXSA-N
XLogP3.85
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.46
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1,1,1-trifluoro-4-hydroxy-5-oxo-5-[[(1R)-1-phenylbutyl]amino]pentan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1,1,1-trifluoro-4-hydroxy-5-oxo-5-[[(1R)-1-phenylbutyl]amino]pentan-3-yl]carbamate (CID 20639955) is tert-butyl N-[1,1,1-trifluoro-4-hydroxy-5-oxo-5-[[(1R)-1-phenylbutyl]amino]pentan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1,1,1-trifluoro-4-hydroxy-5-oxo-5-[[(1R)-1-phenylbutyl]amino]pentan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1,1,1-trifluoro-4-hydroxy-5-oxo-5-[[(1R)-1-phenylbutyl]amino]pentan-3-yl]carbamate is CCC[C@@H](NC(=O)C(O)C(CC(F)(F)F)NC(=O)OC(C)(C)C)c1ccccc1.
What is the InChIKey of tert-butyl N-[1,1,1-trifluoro-4-hydroxy-5-oxo-5-[[(1R)-1-phenylbutyl]amino]pentan-3-yl]carbamate?
The InChIKey is CJYMZMXRJWWULX-QQFBHYJXSA-N. The full InChI is InChI=1S/C20H29F3N2O4/c1-5-9-14(13-10-7-6-8-11-13)24-17(27)16(26)15(12-20(21,22)23)25-18(28)29-19(2,3)4/h6-8,10-11,14-16,26H,5,9,12H2,1-4H3,(H,24,27)(H,25,28)/t14-,15?,16?/m1/s1.
What are the key properties of tert-butyl N-[1,1,1-trifluoro-4-hydroxy-5-oxo-5-[[(1R)-1-phenylbutyl]amino]pentan-3-yl]carbamate?
tert-butyl N-[1,1,1-trifluoro-4-hydroxy-5-oxo-5-[[(1R)-1-phenylbutyl]amino]pentan-3-yl]carbamate has a molecular weight of 418.46 g/mol, XLogP of 3.85, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1,1,1-trifluoro-4-hydroxy-5-oxo-5-[[(1R)-1-phenylbutyl]amino]pentan-3-yl]carbamate is sourced from PubChem (CID 20639955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).