tert-butyl (4S)-4-[(Z)-5-(1-aminoethylideneamino)-3-fluoropent-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C17H30FN3O3 — CID 59883064

IUPACtert-butyl (4S)-4-[(Z)-5-(1-aminoethylideneamino)-3-fluoropent-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESC/C(N)=N\CC/C(F)=C/C[C@H]1COC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C17H30FN3O3/c1-12(19)20-10-9-13(18)7-8-14-11-23-17(5,6)21(14)15(22)24-16(2,3)4/h7,14H,8-11H2,1-6H3,(H2,19,20)/b13-7-/t14-/m0/s1
InChIKeyNYMDWSLFOGILNL-LVOZBFFPSA-N
MW343.44 g/mol
LogP3.37
Rot. Bonds5

About tert-butyl (4S)-4-[(Z)-5-(1-aminoethylideneamino)-3-fluoropent-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl (4S)-4-[(Z)-5-(1-aminoethylideneamino)-3-fluoropent-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 59883064) has the molecular formula C17H30FN3O3 and a molecular weight of 343.44 g/mol. Its IUPAC name is tert-butyl (4S)-4-[(Z)-5-(1-aminoethylideneamino)-3-fluoropent-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-4-[(Z)-5-(1-aminoethylideneamino)-3-fluoropent-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID59883064
Molecular FormulaC17H30FN3O3
Molecular Weight343.44 g/mol
Exact Mass343.23
IUPAC Nametert-butyl (4S)-4-[(Z)-5-(1-aminoethylideneamino)-3-fluoropent-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESC/C(N)=N\CC/C(F)=C/C[C@H]1COC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C17H30FN3O3/c1-12(19)20-10-9-13(18)7-8-14-11-23-17(5,6)21(14)15(22)24-16(2,3)4/h7,14H,8-11H2,1-6H3,(H2,19,20)/b13-7-/t14-/m0/s1
InChIKeyNYMDWSLFOGILNL-LVOZBFFPSA-N
XLogP3.37
TPSA77.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.44
LogP ≤ 53.37
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

tert-butyl (4S)-4-[(Z)-5-amino-3-fluoropent-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 59883032
N'-[(Z)-3-fluoro-5-[(4S)-2,2,3-trimethyl-1,3-oxazolidin-4-yl]pent-3-enyl]ethanimidamide
CID 59883067
N'-[(E)-3-fluoro-5-[(4S)-2,2,3-trimethyl-1,3-oxazolidin-4-yl]pent-3-enyl]ethanimidamide
CID 59883073
tert-butyl (4S)-4-[5-(1-aminoethylideneamino)-3-fluoropent-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 91210723
N'-[3-fluoro-5-[(4S)-2,2,3-trimethyl-1,3-oxazolidin-4-yl]pent-3-enyl]ethanimidamide
CID 91395293
tert-butyl (4S)-4-(5-amino-3-fluoropent-2-enyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 91432884
tert-butyl (4S)-4-[(E)-5-(1-aminoethylideneamino)-3-fluoropent-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 145841526
tert-butyl (4S)-4-[(E)-5-amino-3-fluoropent-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 145841533

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-[(Z)-5-(1-aminoethylideneamino)-3-fluoropent-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S)-4-[(Z)-5-(1-aminoethylideneamino)-3-fluoropent-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 59883064) is tert-butyl (4S)-4-[(Z)-5-(1-aminoethylideneamino)-3-fluoropent-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S)-4-[(Z)-5-(1-aminoethylideneamino)-3-fluoropent-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S)-4-[(Z)-5-(1-aminoethylideneamino)-3-fluoropent-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is C/C(N)=N\CC/C(F)=C/C[C@H]1COC(C)(C)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (4S)-4-[(Z)-5-(1-aminoethylideneamino)-3-fluoropent-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is NYMDWSLFOGILNL-LVOZBFFPSA-N. The full InChI is InChI=1S/C17H30FN3O3/c1-12(19)20-10-9-13(18)7-8-14-11-23-17(5,6)21(14)15(22)24-16(2,3)4/h7,14H,8-11H2,1-6H3,(H2,19,20)/b13-7-/t14-/m0/s1.
What are the key properties of tert-butyl (4S)-4-[(Z)-5-(1-aminoethylideneamino)-3-fluoropent-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S)-4-[(Z)-5-(1-aminoethylideneamino)-3-fluoropent-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 343.44 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-4-[(Z)-5-(1-aminoethylideneamino)-3-fluoropent-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 59883064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).