tert-butyl N-[(2R)-1-[[3-amino-3-(4-fluorophenyl)prop-2-enylidene]amino]propan-2-yl]carbamate

C17H24FN3O2 — CID 148788016

IUPACtert-butyl N-[(2R)-1-[[3-amino-3-(4-fluorophenyl)prop-2-enylidene]amino]propan-2-yl]carbamate
SMILESC[C@H](C/N=C/C=C(N)c1ccc(F)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H24FN3O2/c1-12(21-16(22)23-17(2,3)4)11-20-10-9-15(19)13-5-7-14(18)8-6-13/h5-10,12H,11,19H2,1-4H3,(H,21,22)/b15-9?,20-10+/t12-/m1/s1
InChIKeyGCQWRMXODTWTMY-FAASUUPHSA-N
MW321.40 g/mol
LogP3.11
Rot. Bonds5

About tert-butyl N-[(2R)-1-[[3-amino-3-(4-fluorophenyl)prop-2-enylidene]amino]propan-2-yl]carbamate

tert-butyl N-[(2R)-1-[[3-amino-3-(4-fluorophenyl)prop-2-enylidene]amino]propan-2-yl]carbamate (PubChem CID 148788016) has the molecular formula C17H24FN3O2 and a molecular weight of 321.40 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-[[3-amino-3-(4-fluorophenyl)prop-2-enylidene]amino]propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-1-[[3-amino-3-(4-fluorophenyl)prop-2-enylidene]amino]propan-2-yl]carbamate
PubChem CID148788016
Molecular FormulaC17H24FN3O2
Molecular Weight321.40 g/mol
Exact Mass321.19
IUPAC Nametert-butyl N-[(2R)-1-[[3-amino-3-(4-fluorophenyl)prop-2-enylidene]amino]propan-2-yl]carbamate
SMILESC[C@H](C/N=C/C=C(N)c1ccc(F)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H24FN3O2/c1-12(21-16(22)23-17(2,3)4)11-20-10-9-15(19)13-5-7-14(18)8-6-13/h5-10,12H,11,19H2,1-4H3,(H,21,22)/b15-9?,20-10+/t12-/m1/s1
InChIKeyGCQWRMXODTWTMY-FAASUUPHSA-N
XLogP3.11
TPSA76.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-1-[[3-amino-3-(4-fluorophenyl)prop-2-enylidene]amino]propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-1-[[3-amino-3-(4-fluorophenyl)prop-2-enylidene]amino]propan-2-yl]carbamate (CID 148788016) is tert-butyl N-[(2R)-1-[[3-amino-3-(4-fluorophenyl)prop-2-enylidene]amino]propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-1-[[3-amino-3-(4-fluorophenyl)prop-2-enylidene]amino]propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-1-[[3-amino-3-(4-fluorophenyl)prop-2-enylidene]amino]propan-2-yl]carbamate is C[C@H](C/N=C/C=C(N)c1ccc(F)cc1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2R)-1-[[3-amino-3-(4-fluorophenyl)prop-2-enylidene]amino]propan-2-yl]carbamate?
The InChIKey is GCQWRMXODTWTMY-FAASUUPHSA-N. The full InChI is InChI=1S/C17H24FN3O2/c1-12(21-16(22)23-17(2,3)4)11-20-10-9-15(19)13-5-7-14(18)8-6-13/h5-10,12H,11,19H2,1-4H3,(H,21,22)/b15-9?,20-10+/t12-/m1/s1.
What are the key properties of tert-butyl N-[(2R)-1-[[3-amino-3-(4-fluorophenyl)prop-2-enylidene]amino]propan-2-yl]carbamate?
tert-butyl N-[(2R)-1-[[3-amino-3-(4-fluorophenyl)prop-2-enylidene]amino]propan-2-yl]carbamate has a molecular weight of 321.40 g/mol, XLogP of 3.11, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-1-[[3-amino-3-(4-fluorophenyl)prop-2-enylidene]amino]propan-2-yl]carbamate is sourced from PubChem (CID 148788016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).