[(2S)-1-[(1-cyanocyclopropyl)amino]-3-cyclopropyl-1-oxopropan-2-yl] N-benzylcarbamate

C18H21N3O3 — CID 58582105

IUPAC[(2S)-1-[(1-cyanocyclopropyl)amino]-3-cyclopropyl-1-oxopropan-2-yl] N-benzylcarbamate
SMILESN#CC1(NC(=O)[C@H](CC2CC2)OC(=O)NCc2ccccc2)CC1
InChIInChI=1S/C18H21N3O3/c19-12-18(8-9-18)21-16(22)15(10-13-6-7-13)24-17(23)20-11-14-4-2-1-3-5-14/h1-5,13,15H,6-11H2,(H,20,23)(H,21,22)/t15-/m0/s1
InChIKeyVZIHPOCEDMWEJZ-HNNXBMFYSA-N
MW327.38 g/mol
LogP2.25
Rot. Bonds7

About [(2S)-1-[(1-cyanocyclopropyl)amino]-3-cyclopropyl-1-oxopropan-2-yl] N-benzylcarbamate

[(2S)-1-[(1-cyanocyclopropyl)amino]-3-cyclopropyl-1-oxopropan-2-yl] N-benzylcarbamate (PubChem CID 58582105) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is [(2S)-1-[(1-cyanocyclopropyl)amino]-3-cyclopropyl-1-oxopropan-2-yl] N-benzylcarbamate.

Molecular Properties

Compound Name[(2S)-1-[(1-cyanocyclopropyl)amino]-3-cyclopropyl-1-oxopropan-2-yl] N-benzylcarbamate
PubChem CID58582105
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Name[(2S)-1-[(1-cyanocyclopropyl)amino]-3-cyclopropyl-1-oxopropan-2-yl] N-benzylcarbamate
SMILESN#CC1(NC(=O)[C@H](CC2CC2)OC(=O)NCc2ccccc2)CC1
InChIInChI=1S/C18H21N3O3/c19-12-18(8-9-18)21-16(22)15(10-13-6-7-13)24-17(23)20-11-14-4-2-1-3-5-14/h1-5,13,15H,6-11H2,(H,20,23)(H,21,22)/t15-/m0/s1
InChIKeyVZIHPOCEDMWEJZ-HNNXBMFYSA-N
XLogP2.25
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [(2S)-1-[(1-cyanocyclopropyl)amino]-3-cyclopropyl-1-oxopropan-2-yl] N-benzylcarbamate with MolForge

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Related Compounds

4-[[2-(benzylcarbamoyloxy)-4-methylpentanoyl]amino]-4-cyanopiperidine-1-carboxylic acid
CID 22260296
[(2S)-1-[[1-(benzylcarbamoyl)-4-cyanopiperidin-4-yl]amino]-4-methyl-1-oxopentan-2-yl] N-benzylcarbamate
CID 58582002
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
1-benzyl-3-(1-cyano-4-methylcyclohexyl)urea
CID 107653431
[1-[[3-cyano-1-(phenylcarbamoyl)pyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl] N-benzylcarbamate
CID 23589422
N-benzyl-3-cyclopropyl-2-methylpropanamide
CID 11218218
(2S)-2-amino-N-benzyl-3-cyclopropylpropanamide
CID 130520932
[(1S)-2-amino-1-cyclopropyl-2-oxoethyl] N-benzylcarbamate
CID 175144883
[(2R)-1-amino-1-oxobutan-2-yl] N-benzylcarbamate
CID 175581650
N-(1-cyanocyclohexyl)-2,2-diphenylacetamide
CID 78830716

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(1-cyanocyclopropyl)amino]-3-cyclopropyl-1-oxopropan-2-yl] N-benzylcarbamate?
The IUPAC name of [(2S)-1-[(1-cyanocyclopropyl)amino]-3-cyclopropyl-1-oxopropan-2-yl] N-benzylcarbamate (CID 58582105) is [(2S)-1-[(1-cyanocyclopropyl)amino]-3-cyclopropyl-1-oxopropan-2-yl] N-benzylcarbamate.
What is the SMILES notation for [(2S)-1-[(1-cyanocyclopropyl)amino]-3-cyclopropyl-1-oxopropan-2-yl] N-benzylcarbamate?
The canonical SMILES for [(2S)-1-[(1-cyanocyclopropyl)amino]-3-cyclopropyl-1-oxopropan-2-yl] N-benzylcarbamate is N#CC1(NC(=O)[C@H](CC2CC2)OC(=O)NCc2ccccc2)CC1.
What is the InChIKey of [(2S)-1-[(1-cyanocyclopropyl)amino]-3-cyclopropyl-1-oxopropan-2-yl] N-benzylcarbamate?
The InChIKey is VZIHPOCEDMWEJZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H21N3O3/c19-12-18(8-9-18)21-16(22)15(10-13-6-7-13)24-17(23)20-11-14-4-2-1-3-5-14/h1-5,13,15H,6-11H2,(H,20,23)(H,21,22)/t15-/m0/s1.
What are the key properties of [(2S)-1-[(1-cyanocyclopropyl)amino]-3-cyclopropyl-1-oxopropan-2-yl] N-benzylcarbamate?
[(2S)-1-[(1-cyanocyclopropyl)amino]-3-cyclopropyl-1-oxopropan-2-yl] N-benzylcarbamate has a molecular weight of 327.38 g/mol, XLogP of 2.25, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(1-cyanocyclopropyl)amino]-3-cyclopropyl-1-oxopropan-2-yl] N-benzylcarbamate is sourced from PubChem (CID 58582105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).