tert-butyl N-[1-[2-(7-fluoro-2-oxoquinolin-1-yl)ethyl]piperidin-1-ium-1-yl]carbamate

C21H29FN3O3+ — CID 90949282

IUPACtert-butyl N-[1-[2-(7-fluoro-2-oxoquinolin-1-yl)ethyl]piperidin-1-ium-1-yl]carbamate
SMILESCC(C)(C)OC(=O)N[N+]1(CCn2c(=O)ccc3ccc(F)cc32)CCCCC1
InChIInChI=1S/C21H28FN3O3/c1-21(2,3)28-20(27)23-25(12-5-4-6-13-25)14-11-24-18-15-17(22)9-7-16(18)8-10-19(24)26/h7-10,15H,4-6,11-14H2,1-3H3/p+1
InChIKeyJUKQAZHVEXAPHV-UHFFFAOYSA-O
MW390.48 g/mol
LogP3.58
Rot. Bonds4

About tert-butyl N-[1-[2-(7-fluoro-2-oxoquinolin-1-yl)ethyl]piperidin-1-ium-1-yl]carbamate

tert-butyl N-[1-[2-(7-fluoro-2-oxoquinolin-1-yl)ethyl]piperidin-1-ium-1-yl]carbamate (PubChem CID 90949282) has the molecular formula C21H29FN3O3+ and a molecular weight of 390.48 g/mol. Its IUPAC name is tert-butyl N-[1-[2-(7-fluoro-2-oxoquinolin-1-yl)ethyl]piperidin-1-ium-1-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[2-(7-fluoro-2-oxoquinolin-1-yl)ethyl]piperidin-1-ium-1-yl]carbamate
PubChem CID90949282
Molecular FormulaC21H29FN3O3+
Molecular Weight390.48 g/mol
Exact Mass390.22
IUPAC Nametert-butyl N-[1-[2-(7-fluoro-2-oxoquinolin-1-yl)ethyl]piperidin-1-ium-1-yl]carbamate
SMILESCC(C)(C)OC(=O)N[N+]1(CCn2c(=O)ccc3ccc(F)cc32)CCCCC1
InChIInChI=1S/C21H28FN3O3/c1-21(2,3)28-20(27)23-25(12-5-4-6-13-25)14-11-24-18-15-17(22)9-7-16(18)8-10-19(24)26/h7-10,15H,4-6,11-14H2,1-3H3/p+1
InChIKeyJUKQAZHVEXAPHV-UHFFFAOYSA-O
XLogP3.58
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2-(7-fluoro-2-oxoquinolin-1-yl)ethyl]piperidin-1-ium-1-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[2-(7-fluoro-2-oxoquinolin-1-yl)ethyl]piperidin-1-ium-1-yl]carbamate (CID 90949282) is tert-butyl N-[1-[2-(7-fluoro-2-oxoquinolin-1-yl)ethyl]piperidin-1-ium-1-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[2-(7-fluoro-2-oxoquinolin-1-yl)ethyl]piperidin-1-ium-1-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[2-(7-fluoro-2-oxoquinolin-1-yl)ethyl]piperidin-1-ium-1-yl]carbamate is CC(C)(C)OC(=O)N[N+]1(CCn2c(=O)ccc3ccc(F)cc32)CCCCC1.
What is the InChIKey of tert-butyl N-[1-[2-(7-fluoro-2-oxoquinolin-1-yl)ethyl]piperidin-1-ium-1-yl]carbamate?
The InChIKey is JUKQAZHVEXAPHV-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H28FN3O3/c1-21(2,3)28-20(27)23-25(12-5-4-6-13-25)14-11-24-18-15-17(22)9-7-16(18)8-10-19(24)26/h7-10,15H,4-6,11-14H2,1-3H3/p+1.
What are the key properties of tert-butyl N-[1-[2-(7-fluoro-2-oxoquinolin-1-yl)ethyl]piperidin-1-ium-1-yl]carbamate?
tert-butyl N-[1-[2-(7-fluoro-2-oxoquinolin-1-yl)ethyl]piperidin-1-ium-1-yl]carbamate has a molecular weight of 390.48 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[2-(7-fluoro-2-oxoquinolin-1-yl)ethyl]piperidin-1-ium-1-yl]carbamate is sourced from PubChem (CID 90949282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).