tert-butyl N-[(2S)-1-phenyl-3-(trifluoromethyl)but-3-en-2-yl]carbamate

C16H20F3NO2 — CID 101177234

IUPACtert-butyl N-[(2S)-1-phenyl-3-(trifluoromethyl)but-3-en-2-yl]carbamate
SMILESC=C([C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(F)(F)F
InChIInChI=1S/C16H20F3NO2/c1-11(16(17,18)19)13(10-12-8-6-5-7-9-12)20-14(21)22-15(2,3)4/h5-9,13H,1,10H2,2-4H3,(H,20,21)/t13-/m0/s1
InChIKeyGCRPAYGVMOCZDM-ZDUSSCGKSA-N
MW315.33 g/mol
LogP4.24
Rot. Bonds4

About tert-butyl N-[(2S)-1-phenyl-3-(trifluoromethyl)but-3-en-2-yl]carbamate

tert-butyl N-[(2S)-1-phenyl-3-(trifluoromethyl)but-3-en-2-yl]carbamate (PubChem CID 101177234) has the molecular formula C16H20F3NO2 and a molecular weight of 315.33 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-phenyl-3-(trifluoromethyl)but-3-en-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-phenyl-3-(trifluoromethyl)but-3-en-2-yl]carbamate
PubChem CID101177234
Molecular FormulaC16H20F3NO2
Molecular Weight315.33 g/mol
Exact Mass315.14
IUPAC Nametert-butyl N-[(2S)-1-phenyl-3-(trifluoromethyl)but-3-en-2-yl]carbamate
SMILESC=C([C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(F)(F)F
InChIInChI=1S/C16H20F3NO2/c1-11(16(17,18)19)13(10-12-8-6-5-7-9-12)20-14(21)22-15(2,3)4/h5-9,13H,1,10H2,2-4H3,(H,20,21)/t13-/m0/s1
InChIKeyGCRPAYGVMOCZDM-ZDUSSCGKSA-N
XLogP4.24
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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(S)-tert-Butyl (1-amino-3-phenylpropan-2-yl)carbamate
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tert-butyl N-{[4-(aminomethyl)phenyl]methyl}carbamate
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tert-butyl N-(2-phenylethyl)carbamate
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tert-butyl N-[9-[[1-(2-phenylethyl)piperidin-4-yl]amino]nonyl]carbamate
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CID 53319561

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-phenyl-3-(trifluoromethyl)but-3-en-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-phenyl-3-(trifluoromethyl)but-3-en-2-yl]carbamate (CID 101177234) is tert-butyl N-[(2S)-1-phenyl-3-(trifluoromethyl)but-3-en-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-phenyl-3-(trifluoromethyl)but-3-en-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-phenyl-3-(trifluoromethyl)but-3-en-2-yl]carbamate is C=C([C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(F)(F)F.
What is the InChIKey of tert-butyl N-[(2S)-1-phenyl-3-(trifluoromethyl)but-3-en-2-yl]carbamate?
The InChIKey is GCRPAYGVMOCZDM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H20F3NO2/c1-11(16(17,18)19)13(10-12-8-6-5-7-9-12)20-14(21)22-15(2,3)4/h5-9,13H,1,10H2,2-4H3,(H,20,21)/t13-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-phenyl-3-(trifluoromethyl)but-3-en-2-yl]carbamate?
tert-butyl N-[(2S)-1-phenyl-3-(trifluoromethyl)but-3-en-2-yl]carbamate has a molecular weight of 315.33 g/mol, XLogP of 4.24, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-phenyl-3-(trifluoromethyl)but-3-en-2-yl]carbamate is sourced from PubChem (CID 101177234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).