[1-tert-butyl-1-[2-(6-fluoro-3-methoxyquinoxalin-5-yl)-3-hydroxypropyl]piperidin-1-ium-4-yl]carbamic acid

C22H32FN4O4+ — CID 69279597

IUPAC[1-tert-butyl-1-[2-(6-fluoro-3-methoxyquinoxalin-5-yl)-3-hydroxypropyl]piperidin-1-ium-4-yl]carbamic acid
SMILESCOc1cnc2ccc(F)c(C(CO)C[N+]3(C(C)(C)C)CCC(NC(=O)O)CC3)c2n1
InChIInChI=1S/C22H31FN4O4/c1-22(2,3)27(9-7-15(8-10-27)25-21(29)30)12-14(13-28)19-16(23)5-6-17-20(19)26-18(31-4)11-24-17/h5-6,11,14-15,25,28H,7-10,12-13H2,1-4H3/p+1
InChIKeyPULCAMSECZARGW-UHFFFAOYSA-O
MW435.52 g/mol
LogP2.90
Rot. Bonds6

About [1-tert-butyl-1-[2-(6-fluoro-3-methoxyquinoxalin-5-yl)-3-hydroxypropyl]piperidin-1-ium-4-yl]carbamic acid

[1-tert-butyl-1-[2-(6-fluoro-3-methoxyquinoxalin-5-yl)-3-hydroxypropyl]piperidin-1-ium-4-yl]carbamic acid (PubChem CID 69279597) has the molecular formula C22H32FN4O4+ and a molecular weight of 435.52 g/mol. Its IUPAC name is [1-tert-butyl-1-[2-(6-fluoro-3-methoxyquinoxalin-5-yl)-3-hydroxypropyl]piperidin-1-ium-4-yl]carbamic acid.

Molecular Properties

Compound Name[1-tert-butyl-1-[2-(6-fluoro-3-methoxyquinoxalin-5-yl)-3-hydroxypropyl]piperidin-1-ium-4-yl]carbamic acid
PubChem CID69279597
Molecular FormulaC22H32FN4O4+
Molecular Weight435.52 g/mol
Exact Mass435.24
IUPAC Name[1-tert-butyl-1-[2-(6-fluoro-3-methoxyquinoxalin-5-yl)-3-hydroxypropyl]piperidin-1-ium-4-yl]carbamic acid
SMILESCOc1cnc2ccc(F)c(C(CO)C[N+]3(C(C)(C)C)CCC(NC(=O)O)CC3)c2n1
InChIInChI=1S/C22H31FN4O4/c1-22(2,3)27(9-7-15(8-10-27)25-21(29)30)12-14(13-28)19-16(23)5-6-17-20(19)26-18(31-4)11-24-17/h5-6,11,14-15,25,28H,7-10,12-13H2,1-4H3/p+1
InChIKeyPULCAMSECZARGW-UHFFFAOYSA-O
XLogP2.90
TPSA104.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [1-tert-butyl-1-[2-(6-fluoro-3-methoxyquinoxalin-5-yl)-3-hydroxypropyl]piperidin-1-ium-4-yl]carbamic acid with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[(2R)-2-(6-fluoro-3-methoxyquinoxalin-5-yl)-2-hydroxyethyl]carbamate
CID 67131153
tert-butyl N-[(4R)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)-3-hydroxypropyl]-4-hydroxypiperidin-3-yl]carbamate
CID 70883923
tert-butyl N-[1-[2-(7-fluoro-2-methoxyquinolin-8-yl)-3-hydroxypropyl]piperidin-4-yl]carbamate
CID 66971140
[1-[2-hydroxy-2-(3-methoxyquinoxalin-5-yl)ethyl]piperidin-4-yl]carbamic acid
CID 69063193
[1-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)-2-hydroxyethyl] acetate
CID 177226897
tert-butyl N-[4-[2-(3-methoxyquinoxalin-5-yl)ethenyl]cyclohexyl]carbamate
CID 68618535
[1-[2-(7-bromo-2-methoxyquinolin-8-yl)-3-hydroxypropyl]piperidin-4-yl]carbamic acid
CID 68531406
[1-tert-butyl-1-[(5,10-difluoro-3-hydroxy-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-3-yl)methyl]piperidin-1-ium-4-yl]carbamic acid
CID 68742427
ethyl 2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)-3-oxobutanoate
CID 90362983
[1-[2-[(6-methoxy-4-phenylmethoxy-1,5-naphthyridin-3-yl)oxy]ethyl]piperidin-4-yl]carbamic acid
CID 141275453
methyl 2-(7-fluoro-2-methoxyquinolin-8-yl)-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]propanoate
CID 68529498
N-[1-tert-butyl-1-[2-hydroxy-4-(7-methoxy-2-oxo-3,4-dihydro-1H-1,8-naphthyridin-3-yl)butyl]piperidin-1-ium-4-yl]carbamate
CID 68738657

Frequently Asked Questions

What is the IUPAC name of [1-tert-butyl-1-[2-(6-fluoro-3-methoxyquinoxalin-5-yl)-3-hydroxypropyl]piperidin-1-ium-4-yl]carbamic acid?
The IUPAC name of [1-tert-butyl-1-[2-(6-fluoro-3-methoxyquinoxalin-5-yl)-3-hydroxypropyl]piperidin-1-ium-4-yl]carbamic acid (CID 69279597) is [1-tert-butyl-1-[2-(6-fluoro-3-methoxyquinoxalin-5-yl)-3-hydroxypropyl]piperidin-1-ium-4-yl]carbamic acid.
What is the SMILES notation for [1-tert-butyl-1-[2-(6-fluoro-3-methoxyquinoxalin-5-yl)-3-hydroxypropyl]piperidin-1-ium-4-yl]carbamic acid?
The canonical SMILES for [1-tert-butyl-1-[2-(6-fluoro-3-methoxyquinoxalin-5-yl)-3-hydroxypropyl]piperidin-1-ium-4-yl]carbamic acid is COc1cnc2ccc(F)c(C(CO)C[N+]3(C(C)(C)C)CCC(NC(=O)O)CC3)c2n1.
What is the InChIKey of [1-tert-butyl-1-[2-(6-fluoro-3-methoxyquinoxalin-5-yl)-3-hydroxypropyl]piperidin-1-ium-4-yl]carbamic acid?
The InChIKey is PULCAMSECZARGW-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H31FN4O4/c1-22(2,3)27(9-7-15(8-10-27)25-21(29)30)12-14(13-28)19-16(23)5-6-17-20(19)26-18(31-4)11-24-17/h5-6,11,14-15,25,28H,7-10,12-13H2,1-4H3/p+1.
What are the key properties of [1-tert-butyl-1-[2-(6-fluoro-3-methoxyquinoxalin-5-yl)-3-hydroxypropyl]piperidin-1-ium-4-yl]carbamic acid?
[1-tert-butyl-1-[2-(6-fluoro-3-methoxyquinoxalin-5-yl)-3-hydroxypropyl]piperidin-1-ium-4-yl]carbamic acid has a molecular weight of 435.52 g/mol, XLogP of 2.90, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-tert-butyl-1-[2-(6-fluoro-3-methoxyquinoxalin-5-yl)-3-hydroxypropyl]piperidin-1-ium-4-yl]carbamic acid is sourced from PubChem (CID 69279597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).