tert-butyl 4-(3,4-diamino-2-fluorophenyl)oxane-4-carboxylate

C16H23FN2O3 — CID 162720267

IUPACtert-butyl 4-(3,4-diamino-2-fluorophenyl)oxane-4-carboxylate
SMILESCC(C)(C)OC(=O)C1(c2ccc(N)c(N)c2F)CCOCC1
InChIInChI=1S/C16H23FN2O3/c1-15(2,3)22-14(20)16(6-8-21-9-7-16)10-4-5-11(18)13(19)12(10)17/h4-5H,6-9,18-19H2,1-3H3
InChIKeyMKXDJUQXFKPPSO-UHFFFAOYSA-N
MW310.37 g/mol
LogP2.38
Rot. Bonds2

About tert-butyl 4-(3,4-diamino-2-fluorophenyl)oxane-4-carboxylate

tert-butyl 4-(3,4-diamino-2-fluorophenyl)oxane-4-carboxylate (PubChem CID 162720267) has the molecular formula C16H23FN2O3 and a molecular weight of 310.37 g/mol. Its IUPAC name is tert-butyl 4-(3,4-diamino-2-fluorophenyl)oxane-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(3,4-diamino-2-fluorophenyl)oxane-4-carboxylate
PubChem CID162720267
Molecular FormulaC16H23FN2O3
Molecular Weight310.37 g/mol
Exact Mass310.17
IUPAC Nametert-butyl 4-(3,4-diamino-2-fluorophenyl)oxane-4-carboxylate
SMILESCC(C)(C)OC(=O)C1(c2ccc(N)c(N)c2F)CCOCC1
InChIInChI=1S/C16H23FN2O3/c1-15(2,3)22-14(20)16(6-8-21-9-7-16)10-4-5-11(18)13(19)12(10)17/h4-5H,6-9,18-19H2,1-3H3
InChIKeyMKXDJUQXFKPPSO-UHFFFAOYSA-N
XLogP2.38
TPSA87.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.37
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3,4-diamino-2-fluorophenyl)oxane-4-carboxylate?
The IUPAC name of tert-butyl 4-(3,4-diamino-2-fluorophenyl)oxane-4-carboxylate (CID 162720267) is tert-butyl 4-(3,4-diamino-2-fluorophenyl)oxane-4-carboxylate.
What is the SMILES notation for tert-butyl 4-(3,4-diamino-2-fluorophenyl)oxane-4-carboxylate?
The canonical SMILES for tert-butyl 4-(3,4-diamino-2-fluorophenyl)oxane-4-carboxylate is CC(C)(C)OC(=O)C1(c2ccc(N)c(N)c2F)CCOCC1.
What is the InChIKey of tert-butyl 4-(3,4-diamino-2-fluorophenyl)oxane-4-carboxylate?
The InChIKey is MKXDJUQXFKPPSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FN2O3/c1-15(2,3)22-14(20)16(6-8-21-9-7-16)10-4-5-11(18)13(19)12(10)17/h4-5H,6-9,18-19H2,1-3H3.
What are the key properties of tert-butyl 4-(3,4-diamino-2-fluorophenyl)oxane-4-carboxylate?
tert-butyl 4-(3,4-diamino-2-fluorophenyl)oxane-4-carboxylate has a molecular weight of 310.37 g/mol, XLogP of 2.38, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(3,4-diamino-2-fluorophenyl)oxane-4-carboxylate is sourced from PubChem (CID 162720267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).