tert-butyl N-[(Z,2R)-3-fluoro-4-[(3R)-2-oxooxetan-3-yl]-1-phenylbut-3-en-2-yl]carbamate

C18H22FNO4 — CID 12991915

IUPACtert-butyl N-[(Z,2R)-3-fluoro-4-[(3R)-2-oxooxetan-3-yl]-1-phenylbut-3-en-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](Cc1ccccc1)/C(F)=C/[C@@H]1COC1=O
InChIInChI=1S/C18H22FNO4/c1-18(2,3)24-17(22)20-15(9-12-7-5-4-6-8-12)14(19)10-13-11-23-16(13)21/h4-8,10,13,15H,9,11H2,1-3H3,(H,20,22)/b14-10-/t13-,15-/m1/s1
InChIKeyDENUIDLSTMNXJR-CLPJTPEWSA-N
MW335.38 g/mol
LogP3.15
Rot. Bonds5

About tert-butyl N-[(Z,2R)-3-fluoro-4-[(3R)-2-oxooxetan-3-yl]-1-phenylbut-3-en-2-yl]carbamate

tert-butyl N-[(Z,2R)-3-fluoro-4-[(3R)-2-oxooxetan-3-yl]-1-phenylbut-3-en-2-yl]carbamate (PubChem CID 12991915) has the molecular formula C18H22FNO4 and a molecular weight of 335.38 g/mol. Its IUPAC name is tert-butyl N-[(Z,2R)-3-fluoro-4-[(3R)-2-oxooxetan-3-yl]-1-phenylbut-3-en-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(Z,2R)-3-fluoro-4-[(3R)-2-oxooxetan-3-yl]-1-phenylbut-3-en-2-yl]carbamate
PubChem CID12991915
Molecular FormulaC18H22FNO4
Molecular Weight335.38 g/mol
Exact Mass335.15
IUPAC Nametert-butyl N-[(Z,2R)-3-fluoro-4-[(3R)-2-oxooxetan-3-yl]-1-phenylbut-3-en-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](Cc1ccccc1)/C(F)=C/[C@@H]1COC1=O
InChIInChI=1S/C18H22FNO4/c1-18(2,3)24-17(22)20-15(9-12-7-5-4-6-8-12)14(19)10-13-11-23-16(13)21/h4-8,10,13,15H,9,11H2,1-3H3,(H,20,22)/b14-10-/t13-,15-/m1/s1
InChIKeyDENUIDLSTMNXJR-CLPJTPEWSA-N
XLogP3.15
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.38
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(Z,2R)-3-fluoro-4-[(3R)-2-oxooxetan-3-yl]-1-phenylbut-3-en-2-yl]carbamate with MolForge

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Related Compounds

1,4-dioxane;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
CID 70374272
tert-butyl N-[1-(hydroxyamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 15225080
tert-butyl N-[(2R)-3-oxo-1-phenylbutan-2-yl]carbamate
CID 58912430
tert-butyl N-[(Z,2S)-3-oxo-1-phenylhex-4-en-2-yl]carbamate
CID 177428679
tert-butyl N-(1-amino-1-oxo-3-phenylpropan-2-yl)carbamate
CID 546323
CID 101486195
CID 101486195
3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-4-phenylbutanoic acid
CID 18786657
lithium;hydride;2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
CID 174145347
tert-butyl N-(3-oxo-1-phenylpentan-2-yl)carbamate
CID 20726658
tert-butyl N-[(1S)-1-[(2R)-oxiran-2-yl]-2-phenylethyl]carbamate;tert-butyl N-[(1R)-1-[(2S)-oxiran-2-yl]-2-phenylethyl]carbamate
CID 160649461
tert-butyl N-[1-[(2S)-oxiran-2-yl]-2-phenylethyl]carbamate
CID 53216973
tert-butyl N-[(2S)-1-[4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 10918947

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(Z,2R)-3-fluoro-4-[(3R)-2-oxooxetan-3-yl]-1-phenylbut-3-en-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(Z,2R)-3-fluoro-4-[(3R)-2-oxooxetan-3-yl]-1-phenylbut-3-en-2-yl]carbamate (CID 12991915) is tert-butyl N-[(Z,2R)-3-fluoro-4-[(3R)-2-oxooxetan-3-yl]-1-phenylbut-3-en-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(Z,2R)-3-fluoro-4-[(3R)-2-oxooxetan-3-yl]-1-phenylbut-3-en-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(Z,2R)-3-fluoro-4-[(3R)-2-oxooxetan-3-yl]-1-phenylbut-3-en-2-yl]carbamate is CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)/C(F)=C/[C@@H]1COC1=O.
What is the InChIKey of tert-butyl N-[(Z,2R)-3-fluoro-4-[(3R)-2-oxooxetan-3-yl]-1-phenylbut-3-en-2-yl]carbamate?
The InChIKey is DENUIDLSTMNXJR-CLPJTPEWSA-N. The full InChI is InChI=1S/C18H22FNO4/c1-18(2,3)24-17(22)20-15(9-12-7-5-4-6-8-12)14(19)10-13-11-23-16(13)21/h4-8,10,13,15H,9,11H2,1-3H3,(H,20,22)/b14-10-/t13-,15-/m1/s1.
What are the key properties of tert-butyl N-[(Z,2R)-3-fluoro-4-[(3R)-2-oxooxetan-3-yl]-1-phenylbut-3-en-2-yl]carbamate?
tert-butyl N-[(Z,2R)-3-fluoro-4-[(3R)-2-oxooxetan-3-yl]-1-phenylbut-3-en-2-yl]carbamate has a molecular weight of 335.38 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(Z,2R)-3-fluoro-4-[(3R)-2-oxooxetan-3-yl]-1-phenylbut-3-en-2-yl]carbamate is sourced from PubChem (CID 12991915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).