tert-butyl 3-(4-fluoro-2-nitrophenoxy)pyrrolidine-1-carboxylate

C15H19FN2O5 — CID 75993955

IUPACtert-butyl 3-(4-fluoro-2-nitrophenoxy)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2ccc(F)cc2[N+](=O)[O-])C1
InChIInChI=1S/C15H19FN2O5/c1-15(2,3)23-14(19)17-7-6-11(9-17)22-13-5-4-10(16)8-12(13)18(20)21/h4-5,8,11H,6-7,9H2,1-3H3
InChIKeyYMQJZHYWQSCLEL-UHFFFAOYSA-N
MW326.32 g/mol
LogP3.12
Rot. Bonds3

About tert-butyl 3-(4-fluoro-2-nitrophenoxy)pyrrolidine-1-carboxylate

tert-butyl 3-(4-fluoro-2-nitrophenoxy)pyrrolidine-1-carboxylate (PubChem CID 75993955) has the molecular formula C15H19FN2O5 and a molecular weight of 326.32 g/mol. Its IUPAC name is tert-butyl 3-(4-fluoro-2-nitrophenoxy)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(4-fluoro-2-nitrophenoxy)pyrrolidine-1-carboxylate
PubChem CID75993955
Molecular FormulaC15H19FN2O5
Molecular Weight326.32 g/mol
Exact Mass326.13
IUPAC Nametert-butyl 3-(4-fluoro-2-nitrophenoxy)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2ccc(F)cc2[N+](=O)[O-])C1
InChIInChI=1S/C15H19FN2O5/c1-15(2,3)23-14(19)17-7-6-11(9-17)22-13-5-4-10(16)8-12(13)18(20)21/h4-5,8,11H,6-7,9H2,1-3H3
InChIKeyYMQJZHYWQSCLEL-UHFFFAOYSA-N
XLogP3.12
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.32
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Related Compounds

tert-butyl (3S)-3-(4-carbamoyl-2-nitrophenoxy)piperidine-1-carboxylate
CID 86635655
ethyl 4-(4-fluoro-2-nitrophenoxy)piperidine-1-carboxylate
CID 134124384
tert-butyl 4-(2-fluoro-3-nitrophenoxy)piperidine-1-carboxylate
CID 118429685
tert-butyl (3S)-3-(3-cyano-4-nitrophenoxy)pyrrolidine-1-carboxylate
CID 166538428
tert-butyl 3-[2-[(3-chloro-2-hydroxypropyl)amino]-4-fluorophenoxy]pyrrolidine-1-carboxylate
CID 168639142
tert-butyl 3-[2-[2-(dicyanomethylidene)hydrazinyl]-4-fluorophenoxy]pyrrolidine-1-carboxylate
CID 169340194
tert-butyl 3-(4-amino-2-methylphenoxy)pyrrolidine-1-carboxylate
CID 166611410
tert-butyl (3R)-3-(4-amino-2-methylphenoxy)pyrrolidine-1-carboxylate
CID 171624756
tert-butyl (3R)-3-[2,6-diamino-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[2,6-dinitro-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate;methanol
CID 158989896
tert-butyl (3S)-3-[2-amino-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate
CID 126674607
tert-butyl 4-(4-fluoro-2-isocyanatophenoxy)piperidine-1-carboxylate
CID 169353985
tert-butyl 3-[2-fluoro-4-(furan-2-yl)phenoxy]pyrrolidine-1-carboxylate
CID 168526679

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(4-fluoro-2-nitrophenoxy)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(4-fluoro-2-nitrophenoxy)pyrrolidine-1-carboxylate (CID 75993955) is tert-butyl 3-(4-fluoro-2-nitrophenoxy)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(4-fluoro-2-nitrophenoxy)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(4-fluoro-2-nitrophenoxy)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Oc2ccc(F)cc2[N+](=O)[O-])C1.
What is the InChIKey of tert-butyl 3-(4-fluoro-2-nitrophenoxy)pyrrolidine-1-carboxylate?
The InChIKey is YMQJZHYWQSCLEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FN2O5/c1-15(2,3)23-14(19)17-7-6-11(9-17)22-13-5-4-10(16)8-12(13)18(20)21/h4-5,8,11H,6-7,9H2,1-3H3.
What are the key properties of tert-butyl 3-(4-fluoro-2-nitrophenoxy)pyrrolidine-1-carboxylate?
tert-butyl 3-(4-fluoro-2-nitrophenoxy)pyrrolidine-1-carboxylate has a molecular weight of 326.32 g/mol, XLogP of 3.12, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(4-fluoro-2-nitrophenoxy)pyrrolidine-1-carboxylate is sourced from PubChem (CID 75993955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).