benzyl N-[(3R)-3-benzoyl-4,4,4-trifluoro-2-methylbutan-2-yl]carbamate

C20H20F3NO3 — CID 166444744

IUPACbenzyl N-[(3R)-3-benzoyl-4,4,4-trifluoro-2-methylbutan-2-yl]carbamate
SMILESCC(C)(NC(=O)OCc1ccccc1)[C@H](C(=O)c1ccccc1)C(F)(F)F
InChIInChI=1S/C20H20F3NO3/c1-19(2,24-18(26)27-13-14-9-5-3-6-10-14)17(20(21,22)23)16(25)15-11-7-4-8-12-15/h3-12,17H,13H2,1-2H3,(H,24,26)/t17-/m0/s1
InChIKeyFNLWZEWAKGUGJF-KRWDZBQOSA-N
MW379.38 g/mol
LogP4.75
Rot. Bonds6

About benzyl N-[(3R)-3-benzoyl-4,4,4-trifluoro-2-methylbutan-2-yl]carbamate

benzyl N-[(3R)-3-benzoyl-4,4,4-trifluoro-2-methylbutan-2-yl]carbamate (PubChem CID 166444744) has the molecular formula C20H20F3NO3 and a molecular weight of 379.38 g/mol. Its IUPAC name is benzyl N-[(3R)-3-benzoyl-4,4,4-trifluoro-2-methylbutan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(3R)-3-benzoyl-4,4,4-trifluoro-2-methylbutan-2-yl]carbamate
PubChem CID166444744
Molecular FormulaC20H20F3NO3
Molecular Weight379.38 g/mol
Exact Mass379.14
IUPAC Namebenzyl N-[(3R)-3-benzoyl-4,4,4-trifluoro-2-methylbutan-2-yl]carbamate
SMILESCC(C)(NC(=O)OCc1ccccc1)[C@H](C(=O)c1ccccc1)C(F)(F)F
InChIInChI=1S/C20H20F3NO3/c1-19(2,24-18(26)27-13-14-9-5-3-6-10-14)17(20(21,22)23)16(25)15-11-7-4-8-12-15/h3-12,17H,13H2,1-2H3,(H,24,26)/t17-/m0/s1
InChIKeyFNLWZEWAKGUGJF-KRWDZBQOSA-N
XLogP4.75
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.38
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Ethyl 4-(1-benzyloxycarbonylaminocyclopropyl)-2,3,5-trifluorobenzoylacetate
CID 10388243
benzyl {(1S)-2-[3,5-bis(trifluoromethyl)phenyl]-1-methyl-2-oxoethyl}carbamate
CID 11589807
(2S)-2-(benzyloxycarbonyl)amino-1-(2,4-difluorophenyl)-1-propanone
CID 12084906
benzyl N-[3-(4-fluorophenyl)-3-oxopropyl]carbamate
CID 86242111
Benzyl N-(4-oxo-4-phenylbutan-2-YL)carbamate
CID 10308385
Benzyl [(2S)-1-oxo-1-phenylpropan-2-yl]carbamate
CID 14023270
Methyl 4-[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]benzoate
CID 134850439
Ethyl 2,3,5-trifluoro-4-[1-(phenylmethoxycarbonylamino)cyclopropyl]benzoate
CID 10363157
Ethyl 2,5-difluoro-4-[1-(phenylmethoxycarbonylamino)cyclopropyl]benzoate
CID 10474582
(2R)-2-(benzyloxycarbonyl)amino-1-(2,4-difluorophenyl)-1-propanone
CID 12084911
Ethyl 2,3,5-trifluoro-4-[2-methyl-1-(phenylmethoxycarbonylamino)cyclopropyl]benzoate
CID 15136260
benzyl N-[1-(2-fluoro-4-methylphenyl)-2-methyl-1-oxopropan-2-yl]carbamate
CID 22031542

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(3R)-3-benzoyl-4,4,4-trifluoro-2-methylbutan-2-yl]carbamate?
The IUPAC name of benzyl N-[(3R)-3-benzoyl-4,4,4-trifluoro-2-methylbutan-2-yl]carbamate (CID 166444744) is benzyl N-[(3R)-3-benzoyl-4,4,4-trifluoro-2-methylbutan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(3R)-3-benzoyl-4,4,4-trifluoro-2-methylbutan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(3R)-3-benzoyl-4,4,4-trifluoro-2-methylbutan-2-yl]carbamate is CC(C)(NC(=O)OCc1ccccc1)[C@H](C(=O)c1ccccc1)C(F)(F)F.
What is the InChIKey of benzyl N-[(3R)-3-benzoyl-4,4,4-trifluoro-2-methylbutan-2-yl]carbamate?
The InChIKey is FNLWZEWAKGUGJF-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H20F3NO3/c1-19(2,24-18(26)27-13-14-9-5-3-6-10-14)17(20(21,22)23)16(25)15-11-7-4-8-12-15/h3-12,17H,13H2,1-2H3,(H,24,26)/t17-/m0/s1.
What are the key properties of benzyl N-[(3R)-3-benzoyl-4,4,4-trifluoro-2-methylbutan-2-yl]carbamate?
benzyl N-[(3R)-3-benzoyl-4,4,4-trifluoro-2-methylbutan-2-yl]carbamate has a molecular weight of 379.38 g/mol, XLogP of 4.75, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(3R)-3-benzoyl-4,4,4-trifluoro-2-methylbutan-2-yl]carbamate is sourced from PubChem (CID 166444744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).