tert-butyl 4-[3-(dibenzylamino)-2-fluoro-4-nitrophenyl]oxane-4-carboxylate

C30H33FN2O5 — CID 162720245

IUPACtert-butyl 4-[3-(dibenzylamino)-2-fluoro-4-nitrophenyl]oxane-4-carboxylate
SMILESCC(C)(C)OC(=O)C1(c2ccc([N+](=O)[O-])c(N(Cc3ccccc3)Cc3ccccc3)c2F)CCOCC1
InChIInChI=1S/C30H33FN2O5/c1-29(2,3)38-28(34)30(16-18-37-19-17-30)24-14-15-25(33(35)36)27(26(24)31)32(20-22-10-6-4-7-11-22)21-23-12-8-5-9-13-23/h4-15H,16-21H2,1-3H3
InChIKeyZKRFEWAHAZFFGL-UHFFFAOYSA-N
MW520.60 g/mol
LogP6.33
Rot. Bonds8

About tert-butyl 4-[3-(dibenzylamino)-2-fluoro-4-nitrophenyl]oxane-4-carboxylate

tert-butyl 4-[3-(dibenzylamino)-2-fluoro-4-nitrophenyl]oxane-4-carboxylate (PubChem CID 162720245) has the molecular formula C30H33FN2O5 and a molecular weight of 520.60 g/mol. Its IUPAC name is tert-butyl 4-[3-(dibenzylamino)-2-fluoro-4-nitrophenyl]oxane-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-(dibenzylamino)-2-fluoro-4-nitrophenyl]oxane-4-carboxylate
PubChem CID162720245
Molecular FormulaC30H33FN2O5
Molecular Weight520.60 g/mol
Exact Mass520.24
IUPAC Nametert-butyl 4-[3-(dibenzylamino)-2-fluoro-4-nitrophenyl]oxane-4-carboxylate
SMILESCC(C)(C)OC(=O)C1(c2ccc([N+](=O)[O-])c(N(Cc3ccccc3)Cc3ccccc3)c2F)CCOCC1
InChIInChI=1S/C30H33FN2O5/c1-29(2,3)38-28(34)30(16-18-37-19-17-30)24-14-15-25(33(35)36)27(26(24)31)32(20-22-10-6-4-7-11-22)21-23-12-8-5-9-13-23/h4-15H,16-21H2,1-3H3
InChIKeyZKRFEWAHAZFFGL-UHFFFAOYSA-N
XLogP6.33
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.60
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-(dibenzylamino)-2-fluoro-4-nitrophenyl]oxane-4-carboxylate?
The IUPAC name of tert-butyl 4-[3-(dibenzylamino)-2-fluoro-4-nitrophenyl]oxane-4-carboxylate (CID 162720245) is tert-butyl 4-[3-(dibenzylamino)-2-fluoro-4-nitrophenyl]oxane-4-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-(dibenzylamino)-2-fluoro-4-nitrophenyl]oxane-4-carboxylate?
The canonical SMILES for tert-butyl 4-[3-(dibenzylamino)-2-fluoro-4-nitrophenyl]oxane-4-carboxylate is CC(C)(C)OC(=O)C1(c2ccc([N+](=O)[O-])c(N(Cc3ccccc3)Cc3ccccc3)c2F)CCOCC1.
What is the InChIKey of tert-butyl 4-[3-(dibenzylamino)-2-fluoro-4-nitrophenyl]oxane-4-carboxylate?
The InChIKey is ZKRFEWAHAZFFGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33FN2O5/c1-29(2,3)38-28(34)30(16-18-37-19-17-30)24-14-15-25(33(35)36)27(26(24)31)32(20-22-10-6-4-7-11-22)21-23-12-8-5-9-13-23/h4-15H,16-21H2,1-3H3.
What are the key properties of tert-butyl 4-[3-(dibenzylamino)-2-fluoro-4-nitrophenyl]oxane-4-carboxylate?
tert-butyl 4-[3-(dibenzylamino)-2-fluoro-4-nitrophenyl]oxane-4-carboxylate has a molecular weight of 520.60 g/mol, XLogP of 6.33, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-(dibenzylamino)-2-fluoro-4-nitrophenyl]oxane-4-carboxylate is sourced from PubChem (CID 162720245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).