tert-butyl (4S)-4-[(E)-6-fluorohept-5-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C17H30FNO3 — CID 102215824

IUPACtert-butyl (4S)-4-[(E)-6-fluorohept-5-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESC/C(F)=C\CCCC[C@H]1COC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C17H30FNO3/c1-13(18)10-8-7-9-11-14-12-21-17(5,6)19(14)15(20)22-16(2,3)4/h10,14H,7-9,11-12H2,1-6H3/b13-10+/t14-/m0/s1
InChIKeyZNZZTZPDEUAVPA-UELRPHRMSA-N
MW315.43 g/mol
LogP4.79
Rot. Bonds5

About tert-butyl (4S)-4-[(E)-6-fluorohept-5-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl (4S)-4-[(E)-6-fluorohept-5-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 102215824) has the molecular formula C17H30FNO3 and a molecular weight of 315.43 g/mol. Its IUPAC name is tert-butyl (4S)-4-[(E)-6-fluorohept-5-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-4-[(E)-6-fluorohept-5-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID102215824
Molecular FormulaC17H30FNO3
Molecular Weight315.43 g/mol
Exact Mass315.22
IUPAC Nametert-butyl (4S)-4-[(E)-6-fluorohept-5-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESC/C(F)=C\CCCC[C@H]1COC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C17H30FNO3/c1-13(18)10-8-7-9-11-14-12-21-17(5,6)19(14)15(20)22-16(2,3)4/h10,14H,7-9,11-12H2,1-6H3/b13-10+/t14-/m0/s1
InChIKeyZNZZTZPDEUAVPA-UELRPHRMSA-N
XLogP4.79
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.43
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 145964582
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tert-butyl (2S)-2-[[(E)-octadec-9-enoxy]methyl]pyrrolidine-1-carboxylate
CID 145969146
tert-butyl (2S)-2-(oct-7-enoxymethyl)pyrrolidine-1-carboxylate
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tert-butyl (4S)-4-[(E)-1-fluorohexadec-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 57801751
tert-butyl (4S)-4-[(Z)-5-chloro-4-fluoropent-3-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 58606456
tert-butyl 4-[(Z)-5-chloro-4-fluoropent-3-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 60033066
tert-Butyl-(4S)-4-(1-fluorohexadec-2-enyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 68854392
3-(3,5-Difluorocyclohexa-2,4-dien-1-yl)-5-hexyl-1,3-oxazolidin-2-one
CID 70250464
Tert-butyl 4-(5-chloro-4-fluoropent-3-enyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 76836303
tert-butyl (4S)-4-(5-chloro-4-fluoropent-3-enyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 91048043
tert-butyl (2S,4S)-4-fluoro-2-(hex-5-enoxymethyl)pyrrolidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-[(E)-6-fluorohept-5-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S)-4-[(E)-6-fluorohept-5-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 102215824) is tert-butyl (4S)-4-[(E)-6-fluorohept-5-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S)-4-[(E)-6-fluorohept-5-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S)-4-[(E)-6-fluorohept-5-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is C/C(F)=C\CCCC[C@H]1COC(C)(C)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (4S)-4-[(E)-6-fluorohept-5-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is ZNZZTZPDEUAVPA-UELRPHRMSA-N. The full InChI is InChI=1S/C17H30FNO3/c1-13(18)10-8-7-9-11-14-12-21-17(5,6)19(14)15(20)22-16(2,3)4/h10,14H,7-9,11-12H2,1-6H3/b13-10+/t14-/m0/s1.
What are the key properties of tert-butyl (4S)-4-[(E)-6-fluorohept-5-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S)-4-[(E)-6-fluorohept-5-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 315.43 g/mol, XLogP of 4.79, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-4-[(E)-6-fluorohept-5-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 102215824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).