tert-butyl N-[(2S)-1-[[3-amino-3-(3,4-difluorophenyl)prop-2-enylidene]amino]propan-2-yl]carbamate

C17H23F2N3O2 — CID 163647405

IUPACtert-butyl N-[(2S)-1-[[3-amino-3-(3,4-difluorophenyl)prop-2-enylidene]amino]propan-2-yl]carbamate
SMILESC[C@@H](C/N=C/C=C(N)c1ccc(F)c(F)c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H23F2N3O2/c1-11(22-16(23)24-17(2,3)4)10-21-8-7-15(20)12-5-6-13(18)14(19)9-12/h5-9,11H,10,20H2,1-4H3,(H,22,23)/b15-7?,21-8+/t11-/m0/s1
InChIKeyKBJOPFJWBPFMDB-GBALWQBQSA-N
MW339.39 g/mol
LogP3.25
Rot. Bonds5

About tert-butyl N-[(2S)-1-[[3-amino-3-(3,4-difluorophenyl)prop-2-enylidene]amino]propan-2-yl]carbamate

tert-butyl N-[(2S)-1-[[3-amino-3-(3,4-difluorophenyl)prop-2-enylidene]amino]propan-2-yl]carbamate (PubChem CID 163647405) has the molecular formula C17H23F2N3O2 and a molecular weight of 339.39 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[3-amino-3-(3,4-difluorophenyl)prop-2-enylidene]amino]propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[[3-amino-3-(3,4-difluorophenyl)prop-2-enylidene]amino]propan-2-yl]carbamate
PubChem CID163647405
Molecular FormulaC17H23F2N3O2
Molecular Weight339.39 g/mol
Exact Mass339.18
IUPAC Nametert-butyl N-[(2S)-1-[[3-amino-3-(3,4-difluorophenyl)prop-2-enylidene]amino]propan-2-yl]carbamate
SMILESC[C@@H](C/N=C/C=C(N)c1ccc(F)c(F)c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H23F2N3O2/c1-11(22-16(23)24-17(2,3)4)10-21-8-7-15(20)12-5-6-13(18)14(19)9-12/h5-9,11H,10,20H2,1-4H3,(H,22,23)/b15-7?,21-8+/t11-/m0/s1
InChIKeyKBJOPFJWBPFMDB-GBALWQBQSA-N
XLogP3.25
TPSA76.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 53.25
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-[(2S)-1-[[3-amino-3-(3,4-difluorophenyl)prop-2-enylidene]amino]propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[[3-amino-3-(3,4-difluorophenyl)prop-2-enylidene]amino]propan-2-yl]carbamate (CID 163647405) is tert-butyl N-[(2S)-1-[[3-amino-3-(3,4-difluorophenyl)prop-2-enylidene]amino]propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[[3-amino-3-(3,4-difluorophenyl)prop-2-enylidene]amino]propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[[3-amino-3-(3,4-difluorophenyl)prop-2-enylidene]amino]propan-2-yl]carbamate is C[C@@H](C/N=C/C=C(N)c1ccc(F)c(F)c1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-1-[[3-amino-3-(3,4-difluorophenyl)prop-2-enylidene]amino]propan-2-yl]carbamate?
The InChIKey is KBJOPFJWBPFMDB-GBALWQBQSA-N. The full InChI is InChI=1S/C17H23F2N3O2/c1-11(22-16(23)24-17(2,3)4)10-21-8-7-15(20)12-5-6-13(18)14(19)9-12/h5-9,11H,10,20H2,1-4H3,(H,22,23)/b15-7?,21-8+/t11-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[[3-amino-3-(3,4-difluorophenyl)prop-2-enylidene]amino]propan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[[3-amino-3-(3,4-difluorophenyl)prop-2-enylidene]amino]propan-2-yl]carbamate has a molecular weight of 339.39 g/mol, XLogP of 3.25, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[[3-amino-3-(3,4-difluorophenyl)prop-2-enylidene]amino]propan-2-yl]carbamate is sourced from PubChem (CID 163647405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).