tert-butyl N-[(2R)-2-[(4-acetamidopiperidin-1-yl)methyl]-3-pyridin-3-ylpropyl]carbamate

C21H34N4O3 — CID 100662219

IUPACtert-butyl N-[(2R)-2-[(4-acetamidopiperidin-1-yl)methyl]-3-pyridin-3-ylpropyl]carbamate
SMILESCC(=O)NC1CCN(C[C@@H](CNC(=O)OC(C)(C)C)Cc2cccnc2)CC1
InChIInChI=1S/C21H34N4O3/c1-16(26)24-19-7-10-25(11-8-19)15-18(12-17-6-5-9-22-13-17)14-23-20(27)28-21(2,3)4/h5-6,9,13,18-19H,7-8,10-12,14-15H2,1-4H3,(H,23,27)(H,24,26)/t18-/m1/s1
InChIKeyPLVAQMXKZZLHIY-GOSISDBHSA-N
MW390.53 g/mol
LogP2.37
Rot. Bonds7

About tert-butyl N-[(2R)-2-[(4-acetamidopiperidin-1-yl)methyl]-3-pyridin-3-ylpropyl]carbamate

tert-butyl N-[(2R)-2-[(4-acetamidopiperidin-1-yl)methyl]-3-pyridin-3-ylpropyl]carbamate (PubChem CID 100662219) has the molecular formula C21H34N4O3 and a molecular weight of 390.53 g/mol. Its IUPAC name is tert-butyl N-[(2R)-2-[(4-acetamidopiperidin-1-yl)methyl]-3-pyridin-3-ylpropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-2-[(4-acetamidopiperidin-1-yl)methyl]-3-pyridin-3-ylpropyl]carbamate
PubChem CID100662219
Molecular FormulaC21H34N4O3
Molecular Weight390.53 g/mol
Exact Mass390.26
IUPAC Nametert-butyl N-[(2R)-2-[(4-acetamidopiperidin-1-yl)methyl]-3-pyridin-3-ylpropyl]carbamate
SMILESCC(=O)NC1CCN(C[C@@H](CNC(=O)OC(C)(C)C)Cc2cccnc2)CC1
InChIInChI=1S/C21H34N4O3/c1-16(26)24-19-7-10-25(11-8-19)15-18(12-17-6-5-9-22-13-17)14-23-20(27)28-21(2,3)4/h5-6,9,13,18-19H,7-8,10-12,14-15H2,1-4H3,(H,23,27)(H,24,26)/t18-/m1/s1
InChIKeyPLVAQMXKZZLHIY-GOSISDBHSA-N
XLogP2.37
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.53
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[(2S)-2-[[(3S)-3-(3-amino-3-oxopropyl)piperidin-1-yl]methyl]-3-pyridin-3-ylpropyl]carbamate
CID 100662173
tert-butyl N-[(2S)-2-[[(2S)-2-(4-ethyl-1,2,4-triazol-3-yl)morpholin-4-yl]methyl]-3-pyridin-3-ylpropyl]carbamate
CID 124742053
tert-butyl (2R)-2-[[2-(hydroxymethyl)-3-pyridin-3-ylpropyl]carbamoyl]azetidine-1-carboxylate
CID 122152765
tert-butyl N-[(2R)-1-[4-(4-fluorobenzoyl)piperidin-1-yl]-3-pyridin-3-ylpropan-2-yl]carbamate;(4-fluorophenyl)-piperidin-4-ylmethanone
CID 159713845
tert-butyl N-[[3-[[[(2S)-2-amino-3-pyridin-3-ylpropanoyl]amino]methyl]-1-bicyclo[1.1.1]pentanyl]methyl]carbamate
CID 155247579
tert-butyl (3S)-3-(2-pyridin-3-ylethylcarbamoylamino)pyrrolidine-1-carboxylate
CID 96516606
tert-butyl N-[2-[[(1-methoxy-2-phenylpropan-2-yl)amino]methyl]-3-pyridin-3-ylpropyl]carbamate
CID 119052577
tert-butyl N-[[4-[[[(2S)-2-amino-3-pyridin-3-ylpropanoyl]amino]methyl]-1-bicyclo[2.2.2]octanyl]methyl]carbamate
CID 155247565
tert-butyl 3-(pyridin-3-ylmethylamino)pyrrolidine-1-carboxylate
CID 71629688
tert-butyl 4-(pyridin-3-ylmethylamino)piperidine-1-carboxylate
CID 2761049
tert-butyl N-[(2R)-1-(2-acetylhydrazinyl)-1-oxo-3-pyridin-3-ylpropan-2-yl]carbamate
CID 59438753
tert-butyl N-[(3S)-1-pyridin-3-ylpyrrolidin-3-yl]carbamate
CID 131747678

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-2-[(4-acetamidopiperidin-1-yl)methyl]-3-pyridin-3-ylpropyl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-2-[(4-acetamidopiperidin-1-yl)methyl]-3-pyridin-3-ylpropyl]carbamate (CID 100662219) is tert-butyl N-[(2R)-2-[(4-acetamidopiperidin-1-yl)methyl]-3-pyridin-3-ylpropyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-2-[(4-acetamidopiperidin-1-yl)methyl]-3-pyridin-3-ylpropyl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-2-[(4-acetamidopiperidin-1-yl)methyl]-3-pyridin-3-ylpropyl]carbamate is CC(=O)NC1CCN(C[C@@H](CNC(=O)OC(C)(C)C)Cc2cccnc2)CC1.
What is the InChIKey of tert-butyl N-[(2R)-2-[(4-acetamidopiperidin-1-yl)methyl]-3-pyridin-3-ylpropyl]carbamate?
The InChIKey is PLVAQMXKZZLHIY-GOSISDBHSA-N. The full InChI is InChI=1S/C21H34N4O3/c1-16(26)24-19-7-10-25(11-8-19)15-18(12-17-6-5-9-22-13-17)14-23-20(27)28-21(2,3)4/h5-6,9,13,18-19H,7-8,10-12,14-15H2,1-4H3,(H,23,27)(H,24,26)/t18-/m1/s1.
What are the key properties of tert-butyl N-[(2R)-2-[(4-acetamidopiperidin-1-yl)methyl]-3-pyridin-3-ylpropyl]carbamate?
tert-butyl N-[(2R)-2-[(4-acetamidopiperidin-1-yl)methyl]-3-pyridin-3-ylpropyl]carbamate has a molecular weight of 390.53 g/mol, XLogP of 2.37, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-2-[(4-acetamidopiperidin-1-yl)methyl]-3-pyridin-3-ylpropyl]carbamate is sourced from PubChem (CID 100662219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).