tert-butyl N-[2-oxo-1-[4-(trifluoromethoxy)phenyl]butyl]carbamate

C16H20F3NO4 — CID 131742365

IUPACtert-butyl N-[2-oxo-1-[4-(trifluoromethoxy)phenyl]butyl]carbamate
SMILESCCC(=O)C(NC(=O)OC(C)(C)C)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C16H20F3NO4/c1-5-12(21)13(20-14(22)24-15(2,3)4)10-6-8-11(9-7-10)23-16(17,18)19/h6-9,13H,5H2,1-4H3,(H,20,22)
InChIKeySHRWACMGZWIRNU-UHFFFAOYSA-N
MW347.33 g/mol
LogP4.13
Rot. Bonds5

About tert-butyl N-[2-oxo-1-[4-(trifluoromethoxy)phenyl]butyl]carbamate

tert-butyl N-[2-oxo-1-[4-(trifluoromethoxy)phenyl]butyl]carbamate (PubChem CID 131742365) has the molecular formula C16H20F3NO4 and a molecular weight of 347.33 g/mol. Its IUPAC name is tert-butyl N-[2-oxo-1-[4-(trifluoromethoxy)phenyl]butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-oxo-1-[4-(trifluoromethoxy)phenyl]butyl]carbamate
PubChem CID131742365
Molecular FormulaC16H20F3NO4
Molecular Weight347.33 g/mol
Exact Mass347.13
IUPAC Nametert-butyl N-[2-oxo-1-[4-(trifluoromethoxy)phenyl]butyl]carbamate
SMILESCCC(=O)C(NC(=O)OC(C)(C)C)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C16H20F3NO4/c1-5-12(21)13(20-14(22)24-15(2,3)4)10-6-8-11(9-7-10)23-16(17,18)19/h6-9,13H,5H2,1-4H3,(H,20,22)
InChIKeySHRWACMGZWIRNU-UHFFFAOYSA-N
XLogP4.13
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.33
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (2S,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethoxy)phenyl]propanoate
CID 163323871
(2R)-2-[4-(1-ethoxy-1-methoxyethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 68618449
2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4-(trifluoromethoxy)phenyl]butanoic acid
CID 156757817
tert-butyl N-[3-oxo-3-[1-[4-(trifluoromethoxy)phenyl]ethylamino]propyl]carbamate
CID 46413620
tert-butyl N-[3,4-dihydroxy-4-[4-(trifluoromethoxy)phenyl]butyl]carbamate
CID 171885432
(2R)-2-[4-(1,3-dihydroxypropan-2-yloxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 67001303
tert-butyl N-[(1S)-3-hydroxy-2-oxo-1-phenylpropyl]carbamate
CID 91260238
tert-butyl N-[[4-(trifluoromethoxy)phenyl]methyl]carbamate
CID 63787638
(2S)-2-[4-(difluoromethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 2341952
ethyl 2-(prop-2-ynylamino)-2-[4-(trifluoromethoxy)phenyl]acetate
CID 62365998
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-(trifluoromethyl)phenyl]acetic acid
CID 25417845
(2R)-2-[4-[dimethoxy(phosphoroso)methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 87517676

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-oxo-1-[4-(trifluoromethoxy)phenyl]butyl]carbamate?
The IUPAC name of tert-butyl N-[2-oxo-1-[4-(trifluoromethoxy)phenyl]butyl]carbamate (CID 131742365) is tert-butyl N-[2-oxo-1-[4-(trifluoromethoxy)phenyl]butyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-oxo-1-[4-(trifluoromethoxy)phenyl]butyl]carbamate?
The canonical SMILES for tert-butyl N-[2-oxo-1-[4-(trifluoromethoxy)phenyl]butyl]carbamate is CCC(=O)C(NC(=O)OC(C)(C)C)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of tert-butyl N-[2-oxo-1-[4-(trifluoromethoxy)phenyl]butyl]carbamate?
The InChIKey is SHRWACMGZWIRNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3NO4/c1-5-12(21)13(20-14(22)24-15(2,3)4)10-6-8-11(9-7-10)23-16(17,18)19/h6-9,13H,5H2,1-4H3,(H,20,22).
What are the key properties of tert-butyl N-[2-oxo-1-[4-(trifluoromethoxy)phenyl]butyl]carbamate?
tert-butyl N-[2-oxo-1-[4-(trifluoromethoxy)phenyl]butyl]carbamate has a molecular weight of 347.33 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-oxo-1-[4-(trifluoromethoxy)phenyl]butyl]carbamate is sourced from PubChem (CID 131742365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).