tert-butyl N-[1-(3,5-difluorophenyl)but-3-en-2-yl]carbamate

C15H19F2NO2 — CID 20726934

IUPACtert-butyl N-[1-(3,5-difluorophenyl)but-3-en-2-yl]carbamate
SMILESC=CC(Cc1cc(F)cc(F)c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H19F2NO2/c1-5-13(18-14(19)20-15(2,3)4)8-10-6-11(16)9-12(17)7-10/h5-7,9,13H,1,8H2,2-4H3,(H,18,19)
InChIKeyAMDGIZHEUOQZBG-UHFFFAOYSA-N
MW283.32 g/mol
LogP3.59
Rot. Bonds4

About tert-butyl N-[1-(3,5-difluorophenyl)but-3-en-2-yl]carbamate

tert-butyl N-[1-(3,5-difluorophenyl)but-3-en-2-yl]carbamate (PubChem CID 20726934) has the molecular formula C15H19F2NO2 and a molecular weight of 283.32 g/mol. Its IUPAC name is tert-butyl N-[1-(3,5-difluorophenyl)but-3-en-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(3,5-difluorophenyl)but-3-en-2-yl]carbamate
PubChem CID20726934
Molecular FormulaC15H19F2NO2
Molecular Weight283.32 g/mol
Exact Mass283.14
IUPAC Nametert-butyl N-[1-(3,5-difluorophenyl)but-3-en-2-yl]carbamate
SMILESC=CC(Cc1cc(F)cc(F)c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H19F2NO2/c1-5-13(18-14(19)20-15(2,3)4)8-10-6-11(16)9-12(17)7-10/h5-7,9,13H,1,8H2,2-4H3,(H,18,19)
InChIKeyAMDGIZHEUOQZBG-UHFFFAOYSA-N
XLogP3.59
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.32
LogP ≤ 53.59
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

tert-butyl N-[(1R)-1-[3-fluoro-5-(fluoromethyl)phenyl]prop-2-enyl]carbamate
CID 118054561
tert-butyl N-[(2S)-1-(3,5-difluorophenyl)-3-hydroxypropan-2-yl]carbamate;tert-butyl N-[(2S)-1-(3,5-difluorophenyl)-3-oxopropan-2-yl]carbamate;(2S)-3-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 160652173
tert-butyl N-[(2R)-1-(4-phenylmethoxyphenyl)but-3-en-2-yl]carbamate
CID 51357113
(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid
CID 10443257
(2R)-5-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 69270454
tert-butyl N-[(3R)-5-methylhex-1-en-3-yl]carbamate
CID 51357111
tert-butyl N-(5-oxopent-1-en-3-yl)carbamate
CID 87517564
methyl (2S)-3-(3-fluoro-5-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 170790955
ethyl (3S,4S)-5-(3,5-difluorophenyl)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 58672650
(2S)-3-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;methyl (2S)-2-(chloroamino)-3-(3,5-difluorophenyl)propanoate
CID 158755602
3-[(3,5-difluorophenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 105403730
hexadecyl (2S)-3-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 168741405

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(3,5-difluorophenyl)but-3-en-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(3,5-difluorophenyl)but-3-en-2-yl]carbamate (CID 20726934) is tert-butyl N-[1-(3,5-difluorophenyl)but-3-en-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(3,5-difluorophenyl)but-3-en-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(3,5-difluorophenyl)but-3-en-2-yl]carbamate is C=CC(Cc1cc(F)cc(F)c1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[1-(3,5-difluorophenyl)but-3-en-2-yl]carbamate?
The InChIKey is AMDGIZHEUOQZBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F2NO2/c1-5-13(18-14(19)20-15(2,3)4)8-10-6-11(16)9-12(17)7-10/h5-7,9,13H,1,8H2,2-4H3,(H,18,19).
What are the key properties of tert-butyl N-[1-(3,5-difluorophenyl)but-3-en-2-yl]carbamate?
tert-butyl N-[1-(3,5-difluorophenyl)but-3-en-2-yl]carbamate has a molecular weight of 283.32 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(3,5-difluorophenyl)but-3-en-2-yl]carbamate is sourced from PubChem (CID 20726934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).