tert-butyl N-[(2S)-1-[4-[(3-fluoro-2-pyridinyl)oxy]piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C20H30FN3O4 — CID 90803087

IUPACtert-butyl N-[(2S)-1-[4-[(3-fluoro-2-pyridinyl)oxy]piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(Oc2ncccc2F)CC1
InChIInChI=1S/C20H30FN3O4/c1-13(2)16(23-19(26)28-20(3,4)5)18(25)24-11-8-14(9-12-24)27-17-15(21)7-6-10-22-17/h6-7,10,13-14,16H,8-9,11-12H2,1-5H3,(H,23,26)/t16-/m0/s1
InChIKeyISMRJYGVMAGFJO-INIZCTEOSA-N
MW395.48 g/mol
LogP3.14
Rot. Bonds5

About tert-butyl N-[(2S)-1-[4-[(3-fluoro-2-pyridinyl)oxy]piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[(2S)-1-[4-[(3-fluoro-2-pyridinyl)oxy]piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 90803087) has the molecular formula C20H30FN3O4 and a molecular weight of 395.48 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[4-[(3-fluoro-2-pyridinyl)oxy]piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[4-[(3-fluoro-2-pyridinyl)oxy]piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID90803087
Molecular FormulaC20H30FN3O4
Molecular Weight395.48 g/mol
Exact Mass395.22
IUPAC Nametert-butyl N-[(2S)-1-[4-[(3-fluoro-2-pyridinyl)oxy]piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(Oc2ncccc2F)CC1
InChIInChI=1S/C20H30FN3O4/c1-13(2)16(23-19(26)28-20(3,4)5)18(25)24-11-8-14(9-12-24)27-17-15(21)7-6-10-22-17/h6-7,10,13-14,16H,8-9,11-12H2,1-5H3,(H,23,26)/t16-/m0/s1
InChIKeyISMRJYGVMAGFJO-INIZCTEOSA-N
XLogP3.14
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[(2S)-3-methyl-1-oxo-1-[4-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]butan-2-yl]carbamate
CID 91365489
tert-butyl N-[(2S)-3-methyl-1-oxo-1-[4-(2-phenylpyrimidin-5-yl)oxypiperidin-1-yl]butan-2-yl]carbamate
CID 91345878
tert-butyl N-[3-methyl-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-2-yl]carbamate
CID 110414756
tert-butyl N-[(2S)-1-oxo-1-(4-pyridin-4-yloxypiperidin-1-yl)propan-2-yl]carbamate
CID 124727874
tert-butyl N-[(2S)-1-[4-(dimethylamino)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 54108523
1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxylic acid
CID 118354538
tert-butyl N-[1-(azocan-1-yl)-3-methyl-1-oxobutan-2-yl]carbamate
CID 142133698
2-[[1-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]piperidine-4-carbonyl]amino]-2-phenylacetic acid
CID 3806322
tert-butyl N-[(2R)-3-methyl-1-oxo-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]butan-2-yl]carbamate
CID 59447430
tert-butyl N-[3-methyl-1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]-1-oxobutan-2-yl]carbamate
CID 110612163
tert-butyl N-[(2S)-1-[(3R)-3-(5-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 67560469
tert-butyl N-[1-[4-[(3-chloro-4-pyridinyl)oxy]piperidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 121017862

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[4-[(3-fluoro-2-pyridinyl)oxy]piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[4-[(3-fluoro-2-pyridinyl)oxy]piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 90803087) is tert-butyl N-[(2S)-1-[4-[(3-fluoro-2-pyridinyl)oxy]piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[4-[(3-fluoro-2-pyridinyl)oxy]piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[4-[(3-fluoro-2-pyridinyl)oxy]piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(Oc2ncccc2F)CC1.
What is the InChIKey of tert-butyl N-[(2S)-1-[4-[(3-fluoro-2-pyridinyl)oxy]piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is ISMRJYGVMAGFJO-INIZCTEOSA-N. The full InChI is InChI=1S/C20H30FN3O4/c1-13(2)16(23-19(26)28-20(3,4)5)18(25)24-11-8-14(9-12-24)27-17-15(21)7-6-10-22-17/h6-7,10,13-14,16H,8-9,11-12H2,1-5H3,(H,23,26)/t16-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[4-[(3-fluoro-2-pyridinyl)oxy]piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[4-[(3-fluoro-2-pyridinyl)oxy]piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 395.48 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[4-[(3-fluoro-2-pyridinyl)oxy]piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 90803087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).