tert-butyl N-(3,3-difluoro-1-phenylmethoxypent-4-en-2-yl)carbamate

C17H23F2NO3 — CID 171548047

IUPACtert-butyl N-(3,3-difluoro-1-phenylmethoxypent-4-en-2-yl)carbamate
SMILESC=CC(F)(F)C(COCc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H23F2NO3/c1-5-17(18,19)14(20-15(21)23-16(2,3)4)12-22-11-13-9-7-6-8-10-13/h5-10,14H,1,11-12H2,2-4H3,(H,20,21)
InChIKeyFLDQQPMNHVBRAI-UHFFFAOYSA-N
MW327.37 g/mol
LogP3.92
Rot. Bonds7

About tert-butyl N-(3,3-difluoro-1-phenylmethoxypent-4-en-2-yl)carbamate

tert-butyl N-(3,3-difluoro-1-phenylmethoxypent-4-en-2-yl)carbamate (PubChem CID 171548047) has the molecular formula C17H23F2NO3 and a molecular weight of 327.37 g/mol. Its IUPAC name is tert-butyl N-(3,3-difluoro-1-phenylmethoxypent-4-en-2-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(3,3-difluoro-1-phenylmethoxypent-4-en-2-yl)carbamate
PubChem CID171548047
Molecular FormulaC17H23F2NO3
Molecular Weight327.37 g/mol
Exact Mass327.16
IUPAC Nametert-butyl N-(3,3-difluoro-1-phenylmethoxypent-4-en-2-yl)carbamate
SMILESC=CC(F)(F)C(COCc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H23F2NO3/c1-5-17(18,19)14(20-15(21)23-16(2,3)4)12-22-11-13-9-7-6-8-10-13/h5-10,14H,1,11-12H2,2-4H3,(H,20,21)
InChIKeyFLDQQPMNHVBRAI-UHFFFAOYSA-N
XLogP3.92
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.37
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-(1-phenyl-3-phenylmethoxypropan-2-yl)carbamate
CID 23245831
tert-butyl N-[1-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropyl]amino]-3-phenylmethoxypropan-2-yl]carbamate
CID 66639988
benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoate
CID 13384474
tert-butyl N-[(1R)-1-phenyl-2-phenylmethoxyethyl]carbamate
CID 134926215
benzyl N-[3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
CID 86731691
benzyl N-[(2S)-3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
CID 129410534
[(3R,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylmethoxypent-1-en-3-yl] methanesulfonate
CID 134871262
tert-butyl N-[(2S,3R)-3-fluoro-2-hydroxy-4-phenylmethoxybutyl]carbamate
CID 140879382
tert-butyl N-[(2R)-1-phenylmethoxybut-3-yn-2-yl]carbamate
CID 131215086
(4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylmethoxypentanoic acid
CID 102427058
tert-butyl N-[(2R,3R,4R)-3-hydroxy-4-methyl-5-phenylmethoxypentan-2-yl]carbamate
CID 10947274
tert-butyl N-[(2R)-1-oxo-1-[[(1R)-1-phenylethyl]amino]-3-phenylmethoxypropan-2-yl]carbamate
CID 124545804

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(3,3-difluoro-1-phenylmethoxypent-4-en-2-yl)carbamate?
The IUPAC name of tert-butyl N-(3,3-difluoro-1-phenylmethoxypent-4-en-2-yl)carbamate (CID 171548047) is tert-butyl N-(3,3-difluoro-1-phenylmethoxypent-4-en-2-yl)carbamate.
What is the SMILES notation for tert-butyl N-(3,3-difluoro-1-phenylmethoxypent-4-en-2-yl)carbamate?
The canonical SMILES for tert-butyl N-(3,3-difluoro-1-phenylmethoxypent-4-en-2-yl)carbamate is C=CC(F)(F)C(COCc1ccccc1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(3,3-difluoro-1-phenylmethoxypent-4-en-2-yl)carbamate?
The InChIKey is FLDQQPMNHVBRAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F2NO3/c1-5-17(18,19)14(20-15(21)23-16(2,3)4)12-22-11-13-9-7-6-8-10-13/h5-10,14H,1,11-12H2,2-4H3,(H,20,21).
What are the key properties of tert-butyl N-(3,3-difluoro-1-phenylmethoxypent-4-en-2-yl)carbamate?
tert-butyl N-(3,3-difluoro-1-phenylmethoxypent-4-en-2-yl)carbamate has a molecular weight of 327.37 g/mol, XLogP of 3.92, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(3,3-difluoro-1-phenylmethoxypent-4-en-2-yl)carbamate is sourced from PubChem (CID 171548047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).