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

C15H19FN2O5 — CID 53255730

IUPACtert-butyl (3S)-3-(3-fluoro-2-nitrophenoxy)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](Oc2cccc(F)c2[N+](=O)[O-])C1
InChIInChI=1S/C15H19FN2O5/c1-15(2,3)23-14(19)17-8-7-10(9-17)22-12-6-4-5-11(16)13(12)18(20)21/h4-6,10H,7-9H2,1-3H3/t10-/m0/s1
InChIKeyGCHCCIWYIPTVKU-JTQLQIEISA-N
MW326.32 g/mol
LogP3.12
Rot. Bonds3

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

tert-butyl (3S)-3-(3-fluoro-2-nitrophenoxy)pyrrolidine-1-carboxylate (PubChem CID 53255730) has the molecular formula C15H19FN2O5 and a molecular weight of 326.32 g/mol. Its IUPAC name is tert-butyl (3S)-3-(3-fluoro-2-nitrophenoxy)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-(3-fluoro-2-nitrophenoxy)pyrrolidine-1-carboxylate
PubChem CID53255730
Molecular FormulaC15H19FN2O5
Molecular Weight326.32 g/mol
Exact Mass326.13
IUPAC Nametert-butyl (3S)-3-(3-fluoro-2-nitrophenoxy)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](Oc2cccc(F)c2[N+](=O)[O-])C1
InChIInChI=1S/C15H19FN2O5/c1-15(2,3)23-14(19)17-8-7-10(9-17)22-12-6-4-5-11(16)13(12)18(20)21/h4-6,10H,7-9H2,1-3H3/t10-/m0/s1
InChIKeyGCHCCIWYIPTVKU-JTQLQIEISA-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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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-(3-fluoro-2-nitrophenoxy)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-(3-fluoro-2-nitrophenoxy)pyrrolidine-1-carboxylate (CID 53255730) is tert-butyl (3S)-3-(3-fluoro-2-nitrophenoxy)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-(3-fluoro-2-nitrophenoxy)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-(3-fluoro-2-nitrophenoxy)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](Oc2cccc(F)c2[N+](=O)[O-])C1.
What is the InChIKey of tert-butyl (3S)-3-(3-fluoro-2-nitrophenoxy)pyrrolidine-1-carboxylate?
The InChIKey is GCHCCIWYIPTVKU-JTQLQIEISA-N. The full InChI is InChI=1S/C15H19FN2O5/c1-15(2,3)23-14(19)17-8-7-10(9-17)22-12-6-4-5-11(16)13(12)18(20)21/h4-6,10H,7-9H2,1-3H3/t10-/m0/s1.
What are the key properties of tert-butyl (3S)-3-(3-fluoro-2-nitrophenoxy)pyrrolidine-1-carboxylate?
tert-butyl (3S)-3-(3-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 (3S)-3-(3-fluoro-2-nitrophenoxy)pyrrolidine-1-carboxylate is sourced from PubChem (CID 53255730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).