tert-butyl 3-[(6-fluoro-1-oxoisochromene-3-carbonyl)amino]piperidine-1-carboxylate

C20H23FN2O5 — CID 172904734

IUPACtert-butyl 3-[(6-fluoro-1-oxoisochromene-3-carbonyl)amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(NC(=O)c2cc3cc(F)ccc3c(=O)o2)C1
InChIInChI=1S/C20H23FN2O5/c1-20(2,3)28-19(26)23-8-4-5-14(11-23)22-17(24)16-10-12-9-13(21)6-7-15(12)18(25)27-16/h6-7,9-10,14H,4-5,8,11H2,1-3H3,(H,22,24)
InChIKeyXTQZMQKEGROJNQ-UHFFFAOYSA-N
MW390.41 g/mol
LogP3.06
Rot. Bonds2

About tert-butyl 3-[(6-fluoro-1-oxoisochromene-3-carbonyl)amino]piperidine-1-carboxylate

tert-butyl 3-[(6-fluoro-1-oxoisochromene-3-carbonyl)amino]piperidine-1-carboxylate (PubChem CID 172904734) has the molecular formula C20H23FN2O5 and a molecular weight of 390.41 g/mol. Its IUPAC name is tert-butyl 3-[(6-fluoro-1-oxoisochromene-3-carbonyl)amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(6-fluoro-1-oxoisochromene-3-carbonyl)amino]piperidine-1-carboxylate
PubChem CID172904734
Molecular FormulaC20H23FN2O5
Molecular Weight390.41 g/mol
Exact Mass390.16
IUPAC Nametert-butyl 3-[(6-fluoro-1-oxoisochromene-3-carbonyl)amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(NC(=O)c2cc3cc(F)ccc3c(=O)o2)C1
InChIInChI=1S/C20H23FN2O5/c1-20(2,3)28-19(26)23-8-4-5-14(11-23)22-17(24)16-10-12-9-13(21)6-7-15(12)18(25)27-16/h6-7,9-10,14H,4-5,8,11H2,1-3H3,(H,22,24)
InChIKeyXTQZMQKEGROJNQ-UHFFFAOYSA-N
XLogP3.06
TPSA88.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.41
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(6-fluoro-1-oxoisochromene-3-carbonyl)amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(6-fluoro-1-oxoisochromene-3-carbonyl)amino]piperidine-1-carboxylate (CID 172904734) is tert-butyl 3-[(6-fluoro-1-oxoisochromene-3-carbonyl)amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(6-fluoro-1-oxoisochromene-3-carbonyl)amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(6-fluoro-1-oxoisochromene-3-carbonyl)amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(NC(=O)c2cc3cc(F)ccc3c(=O)o2)C1.
What is the InChIKey of tert-butyl 3-[(6-fluoro-1-oxoisochromene-3-carbonyl)amino]piperidine-1-carboxylate?
The InChIKey is XTQZMQKEGROJNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN2O5/c1-20(2,3)28-19(26)23-8-4-5-14(11-23)22-17(24)16-10-12-9-13(21)6-7-15(12)18(25)27-16/h6-7,9-10,14H,4-5,8,11H2,1-3H3,(H,22,24).
What are the key properties of tert-butyl 3-[(6-fluoro-1-oxoisochromene-3-carbonyl)amino]piperidine-1-carboxylate?
tert-butyl 3-[(6-fluoro-1-oxoisochromene-3-carbonyl)amino]piperidine-1-carboxylate has a molecular weight of 390.41 g/mol, XLogP of 3.06, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(6-fluoro-1-oxoisochromene-3-carbonyl)amino]piperidine-1-carboxylate is sourced from PubChem (CID 172904734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).