tert-butyl N-[(2S)-3-methyl-1-oxo-1-[4-(2-phenylpyrimidin-5-yl)oxypiperidin-1-yl]butan-2-yl]carbamate

C25H34N4O4 — CID 91345878

IUPACtert-butyl N-[(2S)-3-methyl-1-oxo-1-[4-(2-phenylpyrimidin-5-yl)oxypiperidin-1-yl]butan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(Oc2cnc(-c3ccccc3)nc2)CC1
InChIInChI=1S/C25H34N4O4/c1-17(2)21(28-24(31)33-25(3,4)5)23(30)29-13-11-19(12-14-29)32-20-15-26-22(27-16-20)18-9-7-6-8-10-18/h6-10,15-17,19,21H,11-14H2,1-5H3,(H,28,31)/t21-/m0/s1
InChIKeyNNENWVLLHLYNQP-NRFANRHFSA-N
MW454.57 g/mol
LogP4.06
Rot. Bonds6

About tert-butyl N-[(2S)-3-methyl-1-oxo-1-[4-(2-phenylpyrimidin-5-yl)oxypiperidin-1-yl]butan-2-yl]carbamate

tert-butyl N-[(2S)-3-methyl-1-oxo-1-[4-(2-phenylpyrimidin-5-yl)oxypiperidin-1-yl]butan-2-yl]carbamate (PubChem CID 91345878) has the molecular formula C25H34N4O4 and a molecular weight of 454.57 g/mol. Its IUPAC name is tert-butyl N-[(2S)-3-methyl-1-oxo-1-[4-(2-phenylpyrimidin-5-yl)oxypiperidin-1-yl]butan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-3-methyl-1-oxo-1-[4-(2-phenylpyrimidin-5-yl)oxypiperidin-1-yl]butan-2-yl]carbamate
PubChem CID91345878
Molecular FormulaC25H34N4O4
Molecular Weight454.57 g/mol
Exact Mass454.26
IUPAC Nametert-butyl N-[(2S)-3-methyl-1-oxo-1-[4-(2-phenylpyrimidin-5-yl)oxypiperidin-1-yl]butan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(Oc2cnc(-c3ccccc3)nc2)CC1
InChIInChI=1S/C25H34N4O4/c1-17(2)21(28-24(31)33-25(3,4)5)23(30)29-13-11-19(12-14-29)32-20-15-26-22(27-16-20)18-9-7-6-8-10-18/h6-10,15-17,19,21H,11-14H2,1-5H3,(H,28,31)/t21-/m0/s1
InChIKeyNNENWVLLHLYNQP-NRFANRHFSA-N
XLogP4.06
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.57
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[(2S)-3-methyl-1-oxo-1-[4-(2-phenylpyrimidin-5-yl)oxypiperidin-1-yl]butan-2-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(2S)-1-[4-[(3-fluoro-2-pyridinyl)oxy]piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 90803087
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)-1-oxo-1-(4-pyridin-4-yloxypiperidin-1-yl)propan-2-yl]carbamate
CID 124727874
2-[[1-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]piperidine-4-carbonyl]amino]-2-phenylacetic acid
CID 3806322
tert-butyl N-[(2S)-1-[4-(dimethylamino)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 54108523
tert-butyl N-[3-methyl-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-2-yl]carbamate
CID 110414756
(3S,4R)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-phenylpyrrolidine-3-carboxylic acid
CID 59441080
(3R,4S)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-phenylpyrrolidine-3-carboxylic acid
CID 59665839
tert-butyl N-[1-(azocan-1-yl)-3-methyl-1-oxobutan-2-yl]carbamate
CID 142133698
tert-butyl N-[(1S)-2-[4-(3,4-difluorophenoxy)piperidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 86760587
tert-butyl N-[(2S)-1-[4-(5-bromopyrimidin-2-yl)oxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 91579107
tert-butyl N-[(2S)-3-methyl-1-[(3S)-3-[methyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
CID 99884513

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-3-methyl-1-oxo-1-[4-(2-phenylpyrimidin-5-yl)oxypiperidin-1-yl]butan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-3-methyl-1-oxo-1-[4-(2-phenylpyrimidin-5-yl)oxypiperidin-1-yl]butan-2-yl]carbamate (CID 91345878) is tert-butyl N-[(2S)-3-methyl-1-oxo-1-[4-(2-phenylpyrimidin-5-yl)oxypiperidin-1-yl]butan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-3-methyl-1-oxo-1-[4-(2-phenylpyrimidin-5-yl)oxypiperidin-1-yl]butan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-3-methyl-1-oxo-1-[4-(2-phenylpyrimidin-5-yl)oxypiperidin-1-yl]butan-2-yl]carbamate is CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(Oc2cnc(-c3ccccc3)nc2)CC1.
What is the InChIKey of tert-butyl N-[(2S)-3-methyl-1-oxo-1-[4-(2-phenylpyrimidin-5-yl)oxypiperidin-1-yl]butan-2-yl]carbamate?
The InChIKey is NNENWVLLHLYNQP-NRFANRHFSA-N. The full InChI is InChI=1S/C25H34N4O4/c1-17(2)21(28-24(31)33-25(3,4)5)23(30)29-13-11-19(12-14-29)32-20-15-26-22(27-16-20)18-9-7-6-8-10-18/h6-10,15-17,19,21H,11-14H2,1-5H3,(H,28,31)/t21-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-3-methyl-1-oxo-1-[4-(2-phenylpyrimidin-5-yl)oxypiperidin-1-yl]butan-2-yl]carbamate?
tert-butyl N-[(2S)-3-methyl-1-oxo-1-[4-(2-phenylpyrimidin-5-yl)oxypiperidin-1-yl]butan-2-yl]carbamate has a molecular weight of 454.57 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-3-methyl-1-oxo-1-[4-(2-phenylpyrimidin-5-yl)oxypiperidin-1-yl]butan-2-yl]carbamate is sourced from PubChem (CID 91345878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).