methyl N-[1-(3-fluorophenyl)-2-methylbut-1-enyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanimidate

C20H29FN2O3 — CID 156844056

IUPACmethyl N-[1-(3-fluorophenyl)-2-methylbut-1-enyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanimidate
SMILESCCC(C)=C(/N=C(\OC)C(C)NC(=O)OC(C)(C)C)c1cccc(F)c1
InChIInChI=1S/C20H29FN2O3/c1-8-13(2)17(15-10-9-11-16(21)12-15)23-18(25-7)14(3)22-19(24)26-20(4,5)6/h9-12,14H,8H2,1-7H3,(H,22,24)/b17-13?,23-18-
InChIKeyHYHCTQVEUHSCTP-YZNYHJAYSA-N
MW364.46 g/mol
LogP4.92
Rot. Bonds5

About methyl N-[1-(3-fluorophenyl)-2-methylbut-1-enyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanimidate

methyl N-[1-(3-fluorophenyl)-2-methylbut-1-enyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanimidate (PubChem CID 156844056) has the molecular formula C20H29FN2O3 and a molecular weight of 364.46 g/mol. Its IUPAC name is methyl N-[1-(3-fluorophenyl)-2-methylbut-1-enyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanimidate.

Molecular Properties

Compound Namemethyl N-[1-(3-fluorophenyl)-2-methylbut-1-enyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanimidate
PubChem CID156844056
Molecular FormulaC20H29FN2O3
Molecular Weight364.46 g/mol
Exact Mass364.22
IUPAC Namemethyl N-[1-(3-fluorophenyl)-2-methylbut-1-enyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanimidate
SMILESCCC(C)=C(/N=C(\OC)C(C)NC(=O)OC(C)(C)C)c1cccc(F)c1
InChIInChI=1S/C20H29FN2O3/c1-8-13(2)17(15-10-9-11-16(21)12-15)23-18(25-7)14(3)22-19(24)26-20(4,5)6/h9-12,14H,8H2,1-7H3,(H,22,24)/b17-13?,23-18-
InChIKeyHYHCTQVEUHSCTP-YZNYHJAYSA-N
XLogP4.92
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.46
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[(2,4-dimethylpyrimidine-5-carbonyl)amino]-N-[1-(3-fluorophenyl)-2-methylprop-1-enyl]propanimidate
CID 156843960
tert-butyl N-[1-(3-fluorophenyl)ethyl]carbamate
CID 63787966
[(3-fluorophenyl)-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propylideneamino]methylidene]azanide;uranium(2+)
CID 155718607
tert-butyl (2R)-2-[(3-fluorobenzoyl)amino]propanoate
CID 81004313
tert-butyl N-[1-(3-fluorophenyl)-5-methoxy-1-oxopentan-3-yl]carbamate
CID 104855146
tert-butyl N-[(1E,2R)-1-hydroxyimino-1-(3-methoxyphenyl)propan-2-yl]carbamate
CID 90091374
tert-butyl N-[1-[1-(3-fluorophenyl)ethylamino]butan-2-yl]carbamate
CID 107250672
methyl (2S)-3-(3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 11437949
tert-butyl (2S)-2-[(3-fluorobenzoyl)amino]-3-methylbutanoate
CID 80702490
methyl 3-(3-fluorophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 118862695
methyl 3-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate
CID 154729915
[(2S)-2-(3-fluorophenoxy)-4-methylpentan-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 137444945

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-(3-fluorophenyl)-2-methylbut-1-enyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanimidate?
The IUPAC name of methyl N-[1-(3-fluorophenyl)-2-methylbut-1-enyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanimidate (CID 156844056) is methyl N-[1-(3-fluorophenyl)-2-methylbut-1-enyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanimidate.
What is the SMILES notation for methyl N-[1-(3-fluorophenyl)-2-methylbut-1-enyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanimidate?
The canonical SMILES for methyl N-[1-(3-fluorophenyl)-2-methylbut-1-enyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanimidate is CCC(C)=C(/N=C(\OC)C(C)NC(=O)OC(C)(C)C)c1cccc(F)c1.
What is the InChIKey of methyl N-[1-(3-fluorophenyl)-2-methylbut-1-enyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanimidate?
The InChIKey is HYHCTQVEUHSCTP-YZNYHJAYSA-N. The full InChI is InChI=1S/C20H29FN2O3/c1-8-13(2)17(15-10-9-11-16(21)12-15)23-18(25-7)14(3)22-19(24)26-20(4,5)6/h9-12,14H,8H2,1-7H3,(H,22,24)/b17-13?,23-18-.
What are the key properties of methyl N-[1-(3-fluorophenyl)-2-methylbut-1-enyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanimidate?
methyl N-[1-(3-fluorophenyl)-2-methylbut-1-enyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanimidate has a molecular weight of 364.46 g/mol, XLogP of 4.92, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[1-(3-fluorophenyl)-2-methylbut-1-enyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanimidate is sourced from PubChem (CID 156844056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).