tert-butyl 2-[(3S,5S)-1-(7-fluoro-8-methylquinolin-5-yl)-5-methylpiperidin-3-yl]acetate

C22H29FN2O2 — CID 158758384

IUPACtert-butyl 2-[(3S,5S)-1-(7-fluoro-8-methylquinolin-5-yl)-5-methylpiperidin-3-yl]acetate
SMILESCc1c(F)cc(N2C[C@@H](C)C[C@@H](CC(=O)OC(C)(C)C)C2)c2cccnc12
InChIInChI=1S/C22H29FN2O2/c1-14-9-16(10-20(26)27-22(3,4)5)13-25(12-14)19-11-18(23)15(2)21-17(19)7-6-8-24-21/h6-8,11,14,16H,9-10,12-13H2,1-5H3/t14-,16-/m0/s1
InChIKeyNSCAGIHLZBHJJS-HOCLYGCPSA-N
MW372.48 g/mol
LogP4.88
Rot. Bonds3

About tert-butyl 2-[(3S,5S)-1-(7-fluoro-8-methylquinolin-5-yl)-5-methylpiperidin-3-yl]acetate

tert-butyl 2-[(3S,5S)-1-(7-fluoro-8-methylquinolin-5-yl)-5-methylpiperidin-3-yl]acetate (PubChem CID 158758384) has the molecular formula C22H29FN2O2 and a molecular weight of 372.48 g/mol. Its IUPAC name is tert-butyl 2-[(3S,5S)-1-(7-fluoro-8-methylquinolin-5-yl)-5-methylpiperidin-3-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(3S,5S)-1-(7-fluoro-8-methylquinolin-5-yl)-5-methylpiperidin-3-yl]acetate
PubChem CID158758384
Molecular FormulaC22H29FN2O2
Molecular Weight372.48 g/mol
Exact Mass372.22
IUPAC Nametert-butyl 2-[(3S,5S)-1-(7-fluoro-8-methylquinolin-5-yl)-5-methylpiperidin-3-yl]acetate
SMILESCc1c(F)cc(N2C[C@@H](C)C[C@@H](CC(=O)OC(C)(C)C)C2)c2cccnc12
InChIInChI=1S/C22H29FN2O2/c1-14-9-16(10-20(26)27-22(3,4)5)13-25(12-14)19-11-18(23)15(2)21-17(19)7-6-8-24-21/h6-8,11,14,16H,9-10,12-13H2,1-5H3/t14-,16-/m0/s1
InChIKeyNSCAGIHLZBHJJS-HOCLYGCPSA-N
XLogP4.88
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.48
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3S,5S)-1-(7-fluoro-8-methylquinolin-5-yl)-5-methylpiperidin-3-yl]-1-[(2S)-pyrrolidin-2-yl]ethanone
CID 159921824
(3R,5S)-1-(7-fluoro-8-methylquinolin-5-yl)-5-methylpiperidin-3-amine
CID 129241091
tert-butyl 6-[(3S,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]-5-oxohexanoate
CID 161485665
N-[(3R,5S)-1-(7-fluoro-8-methylquinolin-5-yl)-5-methylpiperidin-3-yl]-2-(3-methyl-3-azabicyclo[3.1.1]heptan-6-yl)acetamide
CID 146329286
(1S)-1-cyclopropyl-1-hydroxy-3-[(3S,5S)-5-methyl-1-(8-methyl-1,7-naphthyridin-5-yl)piperidin-3-yl]propan-2-one
CID 160511355
8-[(3R,5S)-3-amino-5-methylpiperidin-1-yl]-7-fluoroquinoxaline-5-carbonitrile;tert-butyl 2-[(3S,5S)-1-(8-cyano-6-fluoroquinoxalin-5-yl)-5-methylpiperidin-3-yl]acetate
CID 157485160
(3S)-3-amino-4-hydroxy-1-[(3S,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]butan-2-one
CID 152826442
(3R)-3-amino-4-hydroxy-1-[(3S,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]butan-2-one
CID 160946489
methyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]amino]acetate
CID 129275640
ethane;methyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]amino]acetate
CID 145336530
1-(1-aminocyclohexyl)-3-[(3S,5S)-5-methyl-1-(8-methyl-1,7-naphthyridin-5-yl)piperidin-3-yl]propan-2-one
CID 147736630
tert-butyl N-[(3R,5S)-1-(8-methoxy-1,7-naphthyridin-5-yl)-5-methylpiperidin-3-yl]carbamate
CID 146329112

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3S,5S)-1-(7-fluoro-8-methylquinolin-5-yl)-5-methylpiperidin-3-yl]acetate?
The IUPAC name of tert-butyl 2-[(3S,5S)-1-(7-fluoro-8-methylquinolin-5-yl)-5-methylpiperidin-3-yl]acetate (CID 158758384) is tert-butyl 2-[(3S,5S)-1-(7-fluoro-8-methylquinolin-5-yl)-5-methylpiperidin-3-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(3S,5S)-1-(7-fluoro-8-methylquinolin-5-yl)-5-methylpiperidin-3-yl]acetate?
The canonical SMILES for tert-butyl 2-[(3S,5S)-1-(7-fluoro-8-methylquinolin-5-yl)-5-methylpiperidin-3-yl]acetate is Cc1c(F)cc(N2C[C@@H](C)C[C@@H](CC(=O)OC(C)(C)C)C2)c2cccnc12.
What is the InChIKey of tert-butyl 2-[(3S,5S)-1-(7-fluoro-8-methylquinolin-5-yl)-5-methylpiperidin-3-yl]acetate?
The InChIKey is NSCAGIHLZBHJJS-HOCLYGCPSA-N. The full InChI is InChI=1S/C22H29FN2O2/c1-14-9-16(10-20(26)27-22(3,4)5)13-25(12-14)19-11-18(23)15(2)21-17(19)7-6-8-24-21/h6-8,11,14,16H,9-10,12-13H2,1-5H3/t14-,16-/m0/s1.
What are the key properties of tert-butyl 2-[(3S,5S)-1-(7-fluoro-8-methylquinolin-5-yl)-5-methylpiperidin-3-yl]acetate?
tert-butyl 2-[(3S,5S)-1-(7-fluoro-8-methylquinolin-5-yl)-5-methylpiperidin-3-yl]acetate has a molecular weight of 372.48 g/mol, XLogP of 4.88, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(3S,5S)-1-(7-fluoro-8-methylquinolin-5-yl)-5-methylpiperidin-3-yl]acetate is sourced from PubChem (CID 158758384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).