tert-butyl N-[(2R)-4-hydroxy-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate;tert-butyl N-[(2R)-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate

C30H38F6N2O6 — CID 161466066

IUPACtert-butyl N-[(2R)-4-hydroxy-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate;tert-butyl N-[(2R)-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CC=O)Cc1cc(F)c(F)cc1F.CC(C)(C)OC(=O)N[C@@H](CCO)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C15H20F3NO3.C15H18F3NO3/c2*1-15(2,3)22-14(21)19-10(4-5-20)6-9-7-12(17)13(18)8-11(9)16/h7-8,10,20H,4-6H2,1-3H3,(H,19,21);5,7-8,10H,4,6H2,1-3H3,(H,19,21)/t2*10-/m00/s1
InChIKeyWCLIXZIQZFBHTA-LARVRRBISA-N
MW636.63 g/mol
LogP6.05
Rot. Bonds10

About tert-butyl N-[(2R)-4-hydroxy-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate;tert-butyl N-[(2R)-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate

tert-butyl N-[(2R)-4-hydroxy-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate;tert-butyl N-[(2R)-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate (PubChem CID 161466066) has the molecular formula C30H38F6N2O6 and a molecular weight of 636.63 g/mol. Its IUPAC name is tert-butyl N-[(2R)-4-hydroxy-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate;tert-butyl N-[(2R)-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-4-hydroxy-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate;tert-butyl N-[(2R)-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate
PubChem CID161466066
Molecular FormulaC30H38F6N2O6
Molecular Weight636.63 g/mol
Exact Mass636.26
IUPAC Nametert-butyl N-[(2R)-4-hydroxy-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate;tert-butyl N-[(2R)-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CC=O)Cc1cc(F)c(F)cc1F.CC(C)(C)OC(=O)N[C@@H](CCO)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C15H20F3NO3.C15H18F3NO3/c2*1-15(2,3)22-14(21)19-10(4-5-20)6-9-7-12(17)13(18)8-11(9)16/h7-8,10,20H,4-6H2,1-3H3,(H,19,21);5,7-8,10H,4,6H2,1-3H3,(H,19,21)/t2*10-/m00/s1
InChIKeyWCLIXZIQZFBHTA-LARVRRBISA-N
XLogP6.05
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.63
LogP ≤ 56.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze tert-butyl N-[(2R)-4-hydroxy-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate;tert-butyl N-[(2R)-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(2R)-4-[2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]amino]ethylamino]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate
CID 163202893
methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoate
CID 66660640
3-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]amino]-4-(2,4,5-trifluorophenyl)butanoic acid
CID 155892713
1-bromo-3,7-dimethyl-3-(trifluoromethyl)-2,5,6,8-tetrahydroimidazo[1,5-a]pyrazine;tert-butyl N-[4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate;ethane
CID 143807601
methyl 5-[(2-fluoro-2-methylpropanoyl)amino]-4-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]amino]pentanoate
CID 69137266
tert-butyl N-[(2S)-4-oxo-1-phenylbutan-2-yl]carbamate
CID 10015626
tert-butyl N-(4-oxo-1-phenylbutan-2-yl)carbamate
CID 14804348
tert-butyl N-[4-amino-3-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate
CID 123947622
tert-butyl N-[(2S)-1-fluoro-4-hydroxybutan-2-yl]carbamate
CID 93002503
3-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-4-(2,4,5-trifluorophenyl)butanoic acid
CID 66728559
tert-butyl N-[1-(4-methoxyphenyl)-4-oxobutan-2-yl]carbamate
CID 73030796
tert-butyl N-[4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate
CID 56962685

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-4-hydroxy-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate;tert-butyl N-[(2R)-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-4-hydroxy-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate;tert-butyl N-[(2R)-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate (CID 161466066) is tert-butyl N-[(2R)-4-hydroxy-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate;tert-butyl N-[(2R)-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-4-hydroxy-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate;tert-butyl N-[(2R)-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-4-hydroxy-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate;tert-butyl N-[(2R)-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](CC=O)Cc1cc(F)c(F)cc1F.CC(C)(C)OC(=O)N[C@@H](CCO)Cc1cc(F)c(F)cc1F.
What is the InChIKey of tert-butyl N-[(2R)-4-hydroxy-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate;tert-butyl N-[(2R)-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate?
The InChIKey is WCLIXZIQZFBHTA-LARVRRBISA-N. The full InChI is InChI=1S/C15H20F3NO3.C15H18F3NO3/c2*1-15(2,3)22-14(21)19-10(4-5-20)6-9-7-12(17)13(18)8-11(9)16/h7-8,10,20H,4-6H2,1-3H3,(H,19,21);5,7-8,10H,4,6H2,1-3H3,(H,19,21)/t2*10-/m00/s1.
What are the key properties of tert-butyl N-[(2R)-4-hydroxy-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate;tert-butyl N-[(2R)-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate?
tert-butyl N-[(2R)-4-hydroxy-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate;tert-butyl N-[(2R)-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate has a molecular weight of 636.63 g/mol, XLogP of 6.05, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-4-hydroxy-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate;tert-butyl N-[(2R)-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate is sourced from PubChem (CID 161466066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).