4-[[2-(benzylcarbamoyloxy)-4-methylpentanoyl]amino]-4-cyanopiperidine-1-carboxylic acid

C21H28N4O5 — CID 22260296

IUPAC4-[[2-(benzylcarbamoyloxy)-4-methylpentanoyl]amino]-4-cyanopiperidine-1-carboxylic acid
SMILESCC(C)CC(OC(=O)NCc1ccccc1)C(=O)NC1(C#N)CCN(C(=O)O)CC1
InChIInChI=1S/C21H28N4O5/c1-15(2)12-17(30-19(27)23-13-16-6-4-3-5-7-16)18(26)24-21(14-22)8-10-25(11-9-21)20(28)29/h3-7,15,17H,8-13H2,1-2H3,(H,23,27)(H,24,26)(H,28,29)
InChIKeyYLXOTMCZZOQTAZ-UHFFFAOYSA-N
MW416.48 g/mol
LogP2.48
Rot. Bonds7

About 4-[[2-(benzylcarbamoyloxy)-4-methylpentanoyl]amino]-4-cyanopiperidine-1-carboxylic acid

4-[[2-(benzylcarbamoyloxy)-4-methylpentanoyl]amino]-4-cyanopiperidine-1-carboxylic acid (PubChem CID 22260296) has the molecular formula C21H28N4O5 and a molecular weight of 416.48 g/mol. Its IUPAC name is 4-[[2-(benzylcarbamoyloxy)-4-methylpentanoyl]amino]-4-cyanopiperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[[2-(benzylcarbamoyloxy)-4-methylpentanoyl]amino]-4-cyanopiperidine-1-carboxylic acid
PubChem CID22260296
Molecular FormulaC21H28N4O5
Molecular Weight416.48 g/mol
Exact Mass416.21
IUPAC Name4-[[2-(benzylcarbamoyloxy)-4-methylpentanoyl]amino]-4-cyanopiperidine-1-carboxylic acid
SMILESCC(C)CC(OC(=O)NCc1ccccc1)C(=O)NC1(C#N)CCN(C(=O)O)CC1
InChIInChI=1S/C21H28N4O5/c1-15(2)12-17(30-19(27)23-13-16-6-4-3-5-7-16)18(26)24-21(14-22)8-10-25(11-9-21)20(28)29/h3-7,15,17H,8-13H2,1-2H3,(H,23,27)(H,24,26)(H,28,29)
InChIKeyYLXOTMCZZOQTAZ-UHFFFAOYSA-N
XLogP2.48
TPSA131.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-[[2-(benzylcarbamoyloxy)-4-methylpentanoyl]amino]-4-cyanopiperidine-1-carboxylic acid with MolForge

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Related Compounds

[(2S)-1-[[1-(benzylcarbamoyl)-4-cyanopiperidin-4-yl]amino]-4-methyl-1-oxopentan-2-yl] N-benzylcarbamate
CID 58582002
[1-[[3-cyano-1-(phenylcarbamoyl)pyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl] N-benzylcarbamate
CID 23589422
cyclohexylmethyl 4-[[2-(benzylcarbamoyloxy)-4-methylpentanoyl]amino]-4-cyanopiperidine-1-carboxylate
CID 23589503
[(2S)-1-[(3-cyano-1-ethylazepan-3-yl)amino]-4-methyl-1-oxopentan-2-yl] N-benzylcarbamate
CID 10180053
[1-[(1-benzyl-3-cyano-5-oxopyrrolidin-3-yl)amino]-4-methyl-1-oxopentan-2-yl] N-benzylcarbamate
CID 23589273
[(2S)-1-[(1-cyanocyclopropyl)amino]-3-cyclopropyl-1-oxopropan-2-yl] N-benzylcarbamate
CID 58582105
[(2S)-1-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-4-methyl-1-oxopentan-2-yl] N-benzylcarbamate
CID 10159329
[1-[(4-cyano-1-methylpiperidin-4-yl)amino]-4-methyl-1-oxopentan-2-yl] morpholine-4-carboxylate
CID 23589459
4-(benzylamino)-4-cyano-N,N-dimethylpiperidine-1-carboxamide
CID 83269180
[(2S)-1-[[(1R)-1-cyano-2-phenylmethoxyethyl]-methylamino]-4-methyl-1-oxopentan-2-yl] N-benzylcarbamate
CID 10137979
1-benzyl-3-(1-cyano-4-methylcyclohexyl)urea
CID 107653431
1-benzoyl-4-(benzylamino)piperidine-4-carbonitrile
CID 22898535

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(benzylcarbamoyloxy)-4-methylpentanoyl]amino]-4-cyanopiperidine-1-carboxylic acid?
The IUPAC name of 4-[[2-(benzylcarbamoyloxy)-4-methylpentanoyl]amino]-4-cyanopiperidine-1-carboxylic acid (CID 22260296) is 4-[[2-(benzylcarbamoyloxy)-4-methylpentanoyl]amino]-4-cyanopiperidine-1-carboxylic acid.
What is the SMILES notation for 4-[[2-(benzylcarbamoyloxy)-4-methylpentanoyl]amino]-4-cyanopiperidine-1-carboxylic acid?
The canonical SMILES for 4-[[2-(benzylcarbamoyloxy)-4-methylpentanoyl]amino]-4-cyanopiperidine-1-carboxylic acid is CC(C)CC(OC(=O)NCc1ccccc1)C(=O)NC1(C#N)CCN(C(=O)O)CC1.
What is the InChIKey of 4-[[2-(benzylcarbamoyloxy)-4-methylpentanoyl]amino]-4-cyanopiperidine-1-carboxylic acid?
The InChIKey is YLXOTMCZZOQTAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O5/c1-15(2)12-17(30-19(27)23-13-16-6-4-3-5-7-16)18(26)24-21(14-22)8-10-25(11-9-21)20(28)29/h3-7,15,17H,8-13H2,1-2H3,(H,23,27)(H,24,26)(H,28,29).
What are the key properties of 4-[[2-(benzylcarbamoyloxy)-4-methylpentanoyl]amino]-4-cyanopiperidine-1-carboxylic acid?
4-[[2-(benzylcarbamoyloxy)-4-methylpentanoyl]amino]-4-cyanopiperidine-1-carboxylic acid has a molecular weight of 416.48 g/mol, XLogP of 2.48, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(benzylcarbamoyloxy)-4-methylpentanoyl]amino]-4-cyanopiperidine-1-carboxylic acid is sourced from PubChem (CID 22260296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).