benzyl N-[1-(4-tert-butylphenyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]carbamate

C22H26F3NO3 — CID 10179685

IUPACbenzyl N-[1-(4-tert-butylphenyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]carbamate
SMILESCC(C)(C)c1ccc(CC(NC(=O)OCc2ccccc2)C(O)C(F)(F)F)cc1
InChIInChI=1S/C22H26F3NO3/c1-21(2,3)17-11-9-15(10-12-17)13-18(19(27)22(23,24)25)26-20(28)29-14-16-7-5-4-6-8-16/h4-12,18-19,27H,13-14H2,1-3H3,(H,26,28)
InChIKeyPYOBGGPVFLUUBA-UHFFFAOYSA-N
MW409.45 g/mol
LogP4.74
Rot. Bonds6

About benzyl N-[1-(4-tert-butylphenyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]carbamate

benzyl N-[1-(4-tert-butylphenyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]carbamate (PubChem CID 10179685) has the molecular formula C22H26F3NO3 and a molecular weight of 409.45 g/mol. Its IUPAC name is benzyl N-[1-(4-tert-butylphenyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[1-(4-tert-butylphenyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]carbamate
PubChem CID10179685
Molecular FormulaC22H26F3NO3
Molecular Weight409.45 g/mol
Exact Mass409.19
IUPAC Namebenzyl N-[1-(4-tert-butylphenyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]carbamate
SMILESCC(C)(C)c1ccc(CC(NC(=O)OCc2ccccc2)C(O)C(F)(F)F)cc1
InChIInChI=1S/C22H26F3NO3/c1-21(2,3)17-11-9-15(10-12-17)13-18(19(27)22(23,24)25)26-20(28)29-14-16-7-5-4-6-8-16/h4-12,18-19,27H,13-14H2,1-3H3,(H,26,28)
InChIKeyPYOBGGPVFLUUBA-UHFFFAOYSA-N
XLogP4.74
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.45
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl N-[(2S,3R)-1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl]carbamate
CID 98010092
methyl (2R,3S)-2-hydroxy-4-phenyl-3-(phenylmethoxycarbonylamino)butanoate
CID 11046151
benzyl N-(1-amino-5,5-difluoro-2-hydroxy-1-oxohexan-3-yl)carbamate
CID 58908879
(2S,3R)-2-hydroxy-4-phenyl-3-(phenylmethoxycarbonylamino)butanoic acid
CID 11067450
benzyl N-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]carbamate
CID 825900
benzyl N-(4-hydroxyhexan-3-yl)carbamate
CID 131068956
benzyl N-[(2R,3S,4S,5R)-3,4-dihydroxy-5-methyl-1,6-diphenylhexan-2-yl]carbamate
CID 58416941
methyl (3R,4S)-3-hydroxy-5-phenyl-4-(phenylmethoxycarbonylamino)pentanoate
CID 139247104
benzyl N-[(2S)-3,3-dimethyl-1-phenylbutan-2-yl]carbamate
CID 59064326
benzyl N-(1-amino-2,2,2-trifluoroethyl)carbamate
CID 45036579
benzyl N-[(1S,2R)-1-cyano-1-hydroxy-3-phenylpropan-2-yl]carbamate
CID 11077778
methyl 3,3,3-trifluoro-2-(phenylmethoxycarbonylamino)propanoate
CID 11077150

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-(4-tert-butylphenyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]carbamate?
The IUPAC name of benzyl N-[1-(4-tert-butylphenyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]carbamate (CID 10179685) is benzyl N-[1-(4-tert-butylphenyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[1-(4-tert-butylphenyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]carbamate?
The canonical SMILES for benzyl N-[1-(4-tert-butylphenyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]carbamate is CC(C)(C)c1ccc(CC(NC(=O)OCc2ccccc2)C(O)C(F)(F)F)cc1.
What is the InChIKey of benzyl N-[1-(4-tert-butylphenyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]carbamate?
The InChIKey is PYOBGGPVFLUUBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3NO3/c1-21(2,3)17-11-9-15(10-12-17)13-18(19(27)22(23,24)25)26-20(28)29-14-16-7-5-4-6-8-16/h4-12,18-19,27H,13-14H2,1-3H3,(H,26,28).
What are the key properties of benzyl N-[1-(4-tert-butylphenyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]carbamate?
benzyl N-[1-(4-tert-butylphenyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]carbamate has a molecular weight of 409.45 g/mol, XLogP of 4.74, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-(4-tert-butylphenyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]carbamate is sourced from PubChem (CID 10179685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).