tert-butyl (4S)-4-(4-ethylperoxy-3-fluorobut-2-enyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C16H28FNO5 — CID 90845464

IUPACtert-butyl (4S)-4-(4-ethylperoxy-3-fluorobut-2-enyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCCOOCC(F)=CC[C@H]1COC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C16H28FNO5/c1-7-21-22-10-12(17)8-9-13-11-20-16(5,6)18(13)14(19)23-15(2,3)4/h8,13H,7,9-11H2,1-6H3/t13-/m0/s1
InChIKeyRDFUNQGNPKWPNM-ZDUSSCGKSA-N
MW333.40 g/mol
LogP3.57
Rot. Bonds6

About tert-butyl (4S)-4-(4-ethylperoxy-3-fluorobut-2-enyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl (4S)-4-(4-ethylperoxy-3-fluorobut-2-enyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 90845464) has the molecular formula C16H28FNO5 and a molecular weight of 333.40 g/mol. Its IUPAC name is tert-butyl (4S)-4-(4-ethylperoxy-3-fluorobut-2-enyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-4-(4-ethylperoxy-3-fluorobut-2-enyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID90845464
Molecular FormulaC16H28FNO5
Molecular Weight333.40 g/mol
Exact Mass333.20
IUPAC Nametert-butyl (4S)-4-(4-ethylperoxy-3-fluorobut-2-enyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCCOOCC(F)=CC[C@H]1COC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C16H28FNO5/c1-7-21-22-10-12(17)8-9-13-11-20-16(5,6)18(13)14(19)23-15(2,3)4/h8,13H,7,9-11H2,1-6H3/t13-/m0/s1
InChIKeyRDFUNQGNPKWPNM-ZDUSSCGKSA-N
XLogP3.57
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.40
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

tert-butyl (4S)-4-[(E)-1-fluorohexadec-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 57801751
tert-Butyl-(4S)-4-(1-fluoroprop-2-en-1-yl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 57801768
tert-butyl (4S)-4-[(Z)-5-amino-3-fluoropent-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 59883032
tert-butyl (4S)-4-[(Z)-3-fluoro-4-isocyanobut-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 59883042
tert-butyl (4S)-4-[(Z)-4-ethylperoxy-3-fluorobut-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 59883069
tert-butyl (4S)-4-[(Z)-3-fluoro-4-hydroxybut-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 59883079
tert-butyl (4S)-4-[(Z)-4-ethoxy-3-fluoro-4-oxobut-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 59915515
tert-butyl 4-[(Z)-4-fluoro-5-hydroxypent-3-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 60033081
tert-butyl (4S)-4-[(Z)-4-fluoro-5-hydroxypent-3-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 60083589
tert-Butyl-(4S)-4-(1-fluorohexadec-2-enyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 68854392
Tert-butyl 4-(4-fluoro-5-hydroxypent-3-enyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 72627760
tert-butyl (4S)-4-(3-fluoro-4-isocyanobut-2-enyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 91006240

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-(4-ethylperoxy-3-fluorobut-2-enyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S)-4-(4-ethylperoxy-3-fluorobut-2-enyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 90845464) is tert-butyl (4S)-4-(4-ethylperoxy-3-fluorobut-2-enyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S)-4-(4-ethylperoxy-3-fluorobut-2-enyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S)-4-(4-ethylperoxy-3-fluorobut-2-enyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is CCOOCC(F)=CC[C@H]1COC(C)(C)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (4S)-4-(4-ethylperoxy-3-fluorobut-2-enyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is RDFUNQGNPKWPNM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H28FNO5/c1-7-21-22-10-12(17)8-9-13-11-20-16(5,6)18(13)14(19)23-15(2,3)4/h8,13H,7,9-11H2,1-6H3/t13-/m0/s1.
What are the key properties of tert-butyl (4S)-4-(4-ethylperoxy-3-fluorobut-2-enyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S)-4-(4-ethylperoxy-3-fluorobut-2-enyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 333.40 g/mol, XLogP of 3.57, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-4-(4-ethylperoxy-3-fluorobut-2-enyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 90845464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).