tert-butyl N-[(1R)-1-(5-fluoro-1-oxidopyridin-1-ium-2-yl)ethyl]carbamate

C12H17FN2O3 — CID 86657026

IUPACtert-butyl N-[(1R)-1-(5-fluoro-1-oxidopyridin-1-ium-2-yl)ethyl]carbamate
SMILESC[C@@H](NC(=O)OC(C)(C)C)c1ccc(F)c[n+]1[O-]
InChIInChI=1S/C12H17FN2O3/c1-8(14-11(16)18-12(2,3)4)10-6-5-9(13)7-15(10)17/h5-8H,1-4H3,(H,14,16)/t8-/m1/s1
InChIKeyHDFYJFCGHWWQAN-MRVPVSSYSA-N
MW256.28 g/mol
LogP2.04
Rot. Bonds2

About tert-butyl N-[(1R)-1-(5-fluoro-1-oxidopyridin-1-ium-2-yl)ethyl]carbamate

tert-butyl N-[(1R)-1-(5-fluoro-1-oxidopyridin-1-ium-2-yl)ethyl]carbamate (PubChem CID 86657026) has the molecular formula C12H17FN2O3 and a molecular weight of 256.28 g/mol. Its IUPAC name is tert-butyl N-[(1R)-1-(5-fluoro-1-oxidopyridin-1-ium-2-yl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R)-1-(5-fluoro-1-oxidopyridin-1-ium-2-yl)ethyl]carbamate
PubChem CID86657026
Molecular FormulaC12H17FN2O3
Molecular Weight256.28 g/mol
Exact Mass256.12
IUPAC Nametert-butyl N-[(1R)-1-(5-fluoro-1-oxidopyridin-1-ium-2-yl)ethyl]carbamate
SMILESC[C@@H](NC(=O)OC(C)(C)C)c1ccc(F)c[n+]1[O-]
InChIInChI=1S/C12H17FN2O3/c1-8(14-11(16)18-12(2,3)4)10-6-5-9(13)7-15(10)17/h5-8H,1-4H3,(H,14,16)/t8-/m1/s1
InChIKeyHDFYJFCGHWWQAN-MRVPVSSYSA-N
XLogP2.04
TPSA65.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.28
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[1-(4-fluorophenyl)ethyl]carbamate
CID 63787964
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tert-butyl N-[1-(3-fluorophenyl)ethyl]carbamate
CID 63787966
tert-butyl N-[1-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]carbamate
CID 73098567
tert-butyl N-[(1R)-1-(3-bromo-2,5-difluorophenyl)ethyl]carbamate
CID 162452517
tert-butyl N-[2-[di(propan-2-yl)amino]-1-(4-fluorophenyl)-2-oxoethyl]carbamate
CID 22959070
tert-butyl N-[(1R)-1-phenylethyl]carbamate;ethane
CID 143116605
tert-butyl N-[1-(2-methoxyphenyl)ethyl]carbamate
CID 53432543
[(2S,3S)-3-(4-fluoro-2-methylphenyl)butan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 139472858
[(2R)-1,1-bis(4-fluorophenyl)-1-hydroxypropan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 162769122
tert-butyl N-[(1R)-1-(4-bromophenyl)ethyl]carbamate
CID 52987808
tert-butyl N-[(1S)-1-(4-chlorophenyl)ethyl]carbamate
CID 81353770

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R)-1-(5-fluoro-1-oxidopyridin-1-ium-2-yl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[(1R)-1-(5-fluoro-1-oxidopyridin-1-ium-2-yl)ethyl]carbamate (CID 86657026) is tert-butyl N-[(1R)-1-(5-fluoro-1-oxidopyridin-1-ium-2-yl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R)-1-(5-fluoro-1-oxidopyridin-1-ium-2-yl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R)-1-(5-fluoro-1-oxidopyridin-1-ium-2-yl)ethyl]carbamate is C[C@@H](NC(=O)OC(C)(C)C)c1ccc(F)c[n+]1[O-].
What is the InChIKey of tert-butyl N-[(1R)-1-(5-fluoro-1-oxidopyridin-1-ium-2-yl)ethyl]carbamate?
The InChIKey is HDFYJFCGHWWQAN-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H17FN2O3/c1-8(14-11(16)18-12(2,3)4)10-6-5-9(13)7-15(10)17/h5-8H,1-4H3,(H,14,16)/t8-/m1/s1.
What are the key properties of tert-butyl N-[(1R)-1-(5-fluoro-1-oxidopyridin-1-ium-2-yl)ethyl]carbamate?
tert-butyl N-[(1R)-1-(5-fluoro-1-oxidopyridin-1-ium-2-yl)ethyl]carbamate has a molecular weight of 256.28 g/mol, XLogP of 2.04, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R)-1-(5-fluoro-1-oxidopyridin-1-ium-2-yl)ethyl]carbamate is sourced from PubChem (CID 86657026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).