tert-butyl N-[(1E,2S)-1-[(R)-tert-butylsulfinyl]imino-1-(4-fluorophenyl)propan-2-yl]carbamate

C18H27FN2O3S — CID 134942547

IUPACtert-butyl N-[(1E,2S)-1-[(R)-tert-butylsulfinyl]imino-1-(4-fluorophenyl)propan-2-yl]carbamate
SMILESC[C@H](NC(=O)OC(C)(C)C)/C(=N/[S@](=O)C(C)(C)C)c1ccc(F)cc1
InChIInChI=1S/C18H27FN2O3S/c1-12(20-16(22)24-17(2,3)4)15(21-25(23)18(5,6)7)13-8-10-14(19)11-9-13/h8-12H,1-7H3,(H,20,22)/b21-15-/t12-,25+/m0/s1
InChIKeyVMKALMQAMDLOBI-BSILBASLSA-N
MW370.49 g/mol
LogP3.99
Rot. Bonds4

About tert-butyl N-[(1E,2S)-1-[(R)-tert-butylsulfinyl]imino-1-(4-fluorophenyl)propan-2-yl]carbamate

tert-butyl N-[(1E,2S)-1-[(R)-tert-butylsulfinyl]imino-1-(4-fluorophenyl)propan-2-yl]carbamate (PubChem CID 134942547) has the molecular formula C18H27FN2O3S and a molecular weight of 370.49 g/mol. Its IUPAC name is tert-butyl N-[(1E,2S)-1-[(R)-tert-butylsulfinyl]imino-1-(4-fluorophenyl)propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1E,2S)-1-[(R)-tert-butylsulfinyl]imino-1-(4-fluorophenyl)propan-2-yl]carbamate
PubChem CID134942547
Molecular FormulaC18H27FN2O3S
Molecular Weight370.49 g/mol
Exact Mass370.17
IUPAC Nametert-butyl N-[(1E,2S)-1-[(R)-tert-butylsulfinyl]imino-1-(4-fluorophenyl)propan-2-yl]carbamate
SMILESC[C@H](NC(=O)OC(C)(C)C)/C(=N/[S@](=O)C(C)(C)C)c1ccc(F)cc1
InChIInChI=1S/C18H27FN2O3S/c1-12(20-16(22)24-17(2,3)4)15(21-25(23)18(5,6)7)13-8-10-14(19)11-9-13/h8-12H,1-7H3,(H,20,22)/b21-15-/t12-,25+/m0/s1
InChIKeyVMKALMQAMDLOBI-BSILBASLSA-N
XLogP3.99
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.49
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[1-(4-fluorophenyl)ethyl]carbamate
CID 63787964
2-tert-butylsulfinyl-1-(4-fluorophenyl)propan-1-one
CID 64638472
tert-butyl N-[(1Z,2S)-1-diphenylphosphorylimino-1-(4-fluorophenyl)-3-methylbutan-2-yl]carbamate
CID 11340884
(4-carbamoylphenyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 102072735
tert-butyl N-[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate
CID 90091062
tert-butyl N-[(2R)-1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate
CID 52563079
[(2R)-1,1-bis(4-fluorophenyl)-1-hydroxypropan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 162769122
tert-butyl N-[(2S)-1-diphenylphosphorylimino-1-phenylpropan-2-yl]carbamate
CID 23232898
methyl 5-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 166769777
[2-(4-fluorophenyl)-2-oxoethyl] (2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
CID 126009742
tert-butyl N-[(1S)-1-(4-fluorophenyl)-2,2-dimethyl-3-oxo-3-phenylpropyl]carbamate
CID 134954977
thiophen-2-yl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 56997717

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1E,2S)-1-[(R)-tert-butylsulfinyl]imino-1-(4-fluorophenyl)propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(1E,2S)-1-[(R)-tert-butylsulfinyl]imino-1-(4-fluorophenyl)propan-2-yl]carbamate (CID 134942547) is tert-butyl N-[(1E,2S)-1-[(R)-tert-butylsulfinyl]imino-1-(4-fluorophenyl)propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(1E,2S)-1-[(R)-tert-butylsulfinyl]imino-1-(4-fluorophenyl)propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(1E,2S)-1-[(R)-tert-butylsulfinyl]imino-1-(4-fluorophenyl)propan-2-yl]carbamate is C[C@H](NC(=O)OC(C)(C)C)/C(=N/[S@](=O)C(C)(C)C)c1ccc(F)cc1.
What is the InChIKey of tert-butyl N-[(1E,2S)-1-[(R)-tert-butylsulfinyl]imino-1-(4-fluorophenyl)propan-2-yl]carbamate?
The InChIKey is VMKALMQAMDLOBI-BSILBASLSA-N. The full InChI is InChI=1S/C18H27FN2O3S/c1-12(20-16(22)24-17(2,3)4)15(21-25(23)18(5,6)7)13-8-10-14(19)11-9-13/h8-12H,1-7H3,(H,20,22)/b21-15-/t12-,25+/m0/s1.
What are the key properties of tert-butyl N-[(1E,2S)-1-[(R)-tert-butylsulfinyl]imino-1-(4-fluorophenyl)propan-2-yl]carbamate?
tert-butyl N-[(1E,2S)-1-[(R)-tert-butylsulfinyl]imino-1-(4-fluorophenyl)propan-2-yl]carbamate has a molecular weight of 370.49 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1E,2S)-1-[(R)-tert-butylsulfinyl]imino-1-(4-fluorophenyl)propan-2-yl]carbamate is sourced from PubChem (CID 134942547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).