tert-butyl 3-[1-fluoro-5-(4-propan-2-yloxy-1,8-naphthyridin-2-yl)pentyl]pyrrolidine-1-carboxylate

C25H36FN3O3 — CID 146486146

IUPACtert-butyl 3-[1-fluoro-5-(4-propan-2-yloxy-1,8-naphthyridin-2-yl)pentyl]pyrrolidine-1-carboxylate
SMILESCC(C)Oc1cc(CCCCC(F)C2CCN(C(=O)OC(C)(C)C)C2)nc2ncccc12
InChIInChI=1S/C25H36FN3O3/c1-17(2)31-22-15-19(28-23-20(22)10-8-13-27-23)9-6-7-11-21(26)18-12-14-29(16-18)24(30)32-25(3,4)5/h8,10,13,15,17-18,21H,6-7,9,11-12,14,16H2,1-5H3
InChIKeyMUWCNJGICKTUSD-UHFFFAOYSA-N
MW445.58 g/mol
LogP5.72
Rot. Bonds8

About tert-butyl 3-[1-fluoro-5-(4-propan-2-yloxy-1,8-naphthyridin-2-yl)pentyl]pyrrolidine-1-carboxylate

tert-butyl 3-[1-fluoro-5-(4-propan-2-yloxy-1,8-naphthyridin-2-yl)pentyl]pyrrolidine-1-carboxylate (PubChem CID 146486146) has the molecular formula C25H36FN3O3 and a molecular weight of 445.58 g/mol. Its IUPAC name is tert-butyl 3-[1-fluoro-5-(4-propan-2-yloxy-1,8-naphthyridin-2-yl)pentyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[1-fluoro-5-(4-propan-2-yloxy-1,8-naphthyridin-2-yl)pentyl]pyrrolidine-1-carboxylate
PubChem CID146486146
Molecular FormulaC25H36FN3O3
Molecular Weight445.58 g/mol
Exact Mass445.27
IUPAC Nametert-butyl 3-[1-fluoro-5-(4-propan-2-yloxy-1,8-naphthyridin-2-yl)pentyl]pyrrolidine-1-carboxylate
SMILESCC(C)Oc1cc(CCCCC(F)C2CCN(C(=O)OC(C)(C)C)C2)nc2ncccc12
InChIInChI=1S/C25H36FN3O3/c1-17(2)31-22-15-19(28-23-20(22)10-8-13-27-23)9-6-7-11-21(26)18-12-14-29(16-18)24(30)32-25(3,4)5/h8,10,13,15,17-18,21H,6-7,9,11-12,14,16H2,1-5H3
InChIKeyMUWCNJGICKTUSD-UHFFFAOYSA-N
XLogP5.72
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.58
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[1-fluoro-5-(4-propan-2-yloxy-1,8-naphthyridin-2-yl)pentyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[1-fluoro-5-(4-propan-2-yloxy-1,8-naphthyridin-2-yl)pentyl]pyrrolidine-1-carboxylate (CID 146486146) is tert-butyl 3-[1-fluoro-5-(4-propan-2-yloxy-1,8-naphthyridin-2-yl)pentyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[1-fluoro-5-(4-propan-2-yloxy-1,8-naphthyridin-2-yl)pentyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[1-fluoro-5-(4-propan-2-yloxy-1,8-naphthyridin-2-yl)pentyl]pyrrolidine-1-carboxylate is CC(C)Oc1cc(CCCCC(F)C2CCN(C(=O)OC(C)(C)C)C2)nc2ncccc12.
What is the InChIKey of tert-butyl 3-[1-fluoro-5-(4-propan-2-yloxy-1,8-naphthyridin-2-yl)pentyl]pyrrolidine-1-carboxylate?
The InChIKey is MUWCNJGICKTUSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36FN3O3/c1-17(2)31-22-15-19(28-23-20(22)10-8-13-27-23)9-6-7-11-21(26)18-12-14-29(16-18)24(30)32-25(3,4)5/h8,10,13,15,17-18,21H,6-7,9,11-12,14,16H2,1-5H3.
What are the key properties of tert-butyl 3-[1-fluoro-5-(4-propan-2-yloxy-1,8-naphthyridin-2-yl)pentyl]pyrrolidine-1-carboxylate?
tert-butyl 3-[1-fluoro-5-(4-propan-2-yloxy-1,8-naphthyridin-2-yl)pentyl]pyrrolidine-1-carboxylate has a molecular weight of 445.58 g/mol, XLogP of 5.72, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[1-fluoro-5-(4-propan-2-yloxy-1,8-naphthyridin-2-yl)pentyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 146486146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).