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

C20H28FN4O3+ — CID 91558676

IUPACtert-butyl N-[1-[2-(7-fluoro-2-oxoquinoxalin-1-yl)ethyl]piperidin-1-ium-1-yl]carbamate
SMILESCC(C)(C)OC(=O)N[N+]1(CCn2c(=O)cnc3ccc(F)cc32)CCCCC1
InChIInChI=1S/C20H27FN4O3/c1-20(2,3)28-19(27)23-25(10-5-4-6-11-25)12-9-24-17-13-15(21)7-8-16(17)22-14-18(24)26/h7-8,13-14H,4-6,9-12H2,1-3H3/p+1
InChIKeyHLDYARPXZVUMPF-UHFFFAOYSA-O
MW391.47 g/mol
LogP2.98
Rot. Bonds4

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

tert-butyl N-[1-[2-(7-fluoro-2-oxoquinoxalin-1-yl)ethyl]piperidin-1-ium-1-yl]carbamate (PubChem CID 91558676) has the molecular formula C20H28FN4O3+ and a molecular weight of 391.47 g/mol. Its IUPAC name is tert-butyl N-[1-[2-(7-fluoro-2-oxoquinoxalin-1-yl)ethyl]piperidin-1-ium-1-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[2-(7-fluoro-2-oxoquinoxalin-1-yl)ethyl]piperidin-1-ium-1-yl]carbamate
PubChem CID91558676
Molecular FormulaC20H28FN4O3+
Molecular Weight391.47 g/mol
Exact Mass391.21
IUPAC Nametert-butyl N-[1-[2-(7-fluoro-2-oxoquinoxalin-1-yl)ethyl]piperidin-1-ium-1-yl]carbamate
SMILESCC(C)(C)OC(=O)N[N+]1(CCn2c(=O)cnc3ccc(F)cc32)CCCCC1
InChIInChI=1S/C20H27FN4O3/c1-20(2,3)28-19(27)23-25(10-5-4-6-11-25)12-9-24-17-13-15(21)7-8-16(17)22-14-18(24)26/h7-8,13-14H,4-6,9-12H2,1-3H3/p+1
InChIKeyHLDYARPXZVUMPF-UHFFFAOYSA-O
XLogP2.98
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl{1-[2-(7-fluoro-2-oxoquinoxalin-1(2H)-yl)ethyl]piperidin-4-yl}carbamate
CID 59397942
Tert-butyl-[1-[2-(6-fluoro-2-oxoquinoxalin-1-yl)ethyl]piperidin-4-yl]carbamic acid
CID 66773432
Tert-butyl-[1-[2-(7-fluoro-2-oxoquinoxalin-1-yl)ethyl]piperidin-4-yl]carbamic acid
CID 66774529
[1-[2-(6-Fluoro-2-oxoquinoxalin-1-yl)ethyl]piperidin-4-yl]carbamic acid
CID 66843588
[1-[2-(7-Fluoro-2-oxoquinoxalin-1-yl)ethyl]piperidin-4-yl]carbamic acid
CID 66844836
tert-Butyl{1-[2-(6-fluoro-2-oxoquinoxalin-1(2H)-yl)ethyl]piperidin-4-yl}carbamate
CID 86642643
tert-Butyl{1-[2-(6,7-difluoro-2-oxoquinoxalin-1(2H)-yl)ethyl]piperidin-4-yl}carbamate
CID 86642644
tert-Butyl{1-[2-(7,8-difluoro-2-oxoquinoxalin-1(2H)-yl)ethyl]piperidin-4-yl}carbamate
CID 86642645
tert-butyl{1-[2-(5,7-difluoro-2-oxoquinoxalin-1(2H)-yl)ethyl]piperidin-4-yl}carbamate
CID 86642657
tert-butyl{1-[2-(6,8-difluoro-2-oxoquinoxalin-1(2H)-yl)ethyl]piperidin-4-yl}carbamate
CID 90849285
tert-butyl N-[1-[2-(7-fluoro-2-oxoquinolin-1-yl)ethyl]piperidin-1-ium-1-yl]carbamate
CID 90949282
Racemic 1,1-dimethylethyl ({1-[2-(7-fluoro-2-oxo-1(2H)-quinoxalinyl)ethyl]-4-oxo-3-piperidinyl}methyl)carbamate
CID 91469554

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2-(7-fluoro-2-oxoquinoxalin-1-yl)ethyl]piperidin-1-ium-1-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[2-(7-fluoro-2-oxoquinoxalin-1-yl)ethyl]piperidin-1-ium-1-yl]carbamate (CID 91558676) is tert-butyl N-[1-[2-(7-fluoro-2-oxoquinoxalin-1-yl)ethyl]piperidin-1-ium-1-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[2-(7-fluoro-2-oxoquinoxalin-1-yl)ethyl]piperidin-1-ium-1-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[2-(7-fluoro-2-oxoquinoxalin-1-yl)ethyl]piperidin-1-ium-1-yl]carbamate is CC(C)(C)OC(=O)N[N+]1(CCn2c(=O)cnc3ccc(F)cc32)CCCCC1.
What is the InChIKey of tert-butyl N-[1-[2-(7-fluoro-2-oxoquinoxalin-1-yl)ethyl]piperidin-1-ium-1-yl]carbamate?
The InChIKey is HLDYARPXZVUMPF-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H27FN4O3/c1-20(2,3)28-19(27)23-25(10-5-4-6-11-25)12-9-24-17-13-15(21)7-8-16(17)22-14-18(24)26/h7-8,13-14H,4-6,9-12H2,1-3H3/p+1.
What are the key properties of tert-butyl N-[1-[2-(7-fluoro-2-oxoquinoxalin-1-yl)ethyl]piperidin-1-ium-1-yl]carbamate?
tert-butyl N-[1-[2-(7-fluoro-2-oxoquinoxalin-1-yl)ethyl]piperidin-1-ium-1-yl]carbamate has a molecular weight of 391.47 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[2-(7-fluoro-2-oxoquinoxalin-1-yl)ethyl]piperidin-1-ium-1-yl]carbamate is sourced from PubChem (CID 91558676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).