benzyl N-[(2S)-1-(cyanomethylamino)-5,5,5-trifluoro-4-methyl-1-oxopentan-2-yl]carbamate

C16H18F3N3O3 — CID 44405279

IUPACbenzyl N-[(2S)-1-(cyanomethylamino)-5,5,5-trifluoro-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCC(C[C@@H](C(=O)NCC#N)NC(=O)OCC1=CC=CC=C1)C(F)(F)F
InChIInChI=1S/C16H18F3N3O3/c1-11(16(17,18)19)9-13(14(23)21-8-7-20)22-15(24)25-10-12-5-3-2-4-6-12/h2-6,11,13H,8-10H2,1H3,(H,21,23)(H,22,24)/t11?,13-/m0/s1
InChIKeyOVMCXXCFMXEVLU-YUZLPWPTSA-N
MW357.33 g/mol
LogP2.90
Rot. Bonds8

About benzyl N-[(2S)-1-(cyanomethylamino)-5,5,5-trifluoro-4-methyl-1-oxopentan-2-yl]carbamate

benzyl N-[(2S)-1-(cyanomethylamino)-5,5,5-trifluoro-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 44405279) has the molecular formula C16H18F3N3O3 and a molecular weight of 357.33 g/mol. Its IUPAC name is benzyl N-[(2S)-1-(cyanomethylamino)-5,5,5-trifluoro-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-(cyanomethylamino)-5,5,5-trifluoro-4-methyl-1-oxopentan-2-yl]carbamate
PubChem CID44405279
Molecular FormulaC16H18F3N3O3
Molecular Weight357.33 g/mol
Exact Mass357.13
IUPAC Namebenzyl N-[(2S)-1-(cyanomethylamino)-5,5,5-trifluoro-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCC(C[C@@H](C(=O)NCC#N)NC(=O)OCC1=CC=CC=C1)C(F)(F)F
InChIInChI=1S/C16H18F3N3O3/c1-11(16(17,18)19)9-13(14(23)21-8-7-20)22-15(24)25-10-12-5-3-2-4-6-12/h2-6,11,13H,8-10H2,1H3,(H,21,23)(H,22,24)/t11?,13-/m0/s1
InChIKeyOVMCXXCFMXEVLU-YUZLPWPTSA-N
XLogP2.90
TPSA91.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity496

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.33
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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(S)-benzyl 1-(2-cyano-1,2-dimethylhydrazinyl)-4-methyl-1-oxopentan-2-ylcarbamate
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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-(cyanomethylamino)-5,5,5-trifluoro-4-methyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-(cyanomethylamino)-5,5,5-trifluoro-4-methyl-1-oxopentan-2-yl]carbamate (CID 44405279) is benzyl N-[(2S)-1-(cyanomethylamino)-5,5,5-trifluoro-4-methyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-(cyanomethylamino)-5,5,5-trifluoro-4-methyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-(cyanomethylamino)-5,5,5-trifluoro-4-methyl-1-oxopentan-2-yl]carbamate is CC(C[C@@H](C(=O)NCC#N)NC(=O)OCC1=CC=CC=C1)C(F)(F)F.
What is the InChIKey of benzyl N-[(2S)-1-(cyanomethylamino)-5,5,5-trifluoro-4-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is OVMCXXCFMXEVLU-YUZLPWPTSA-N. The full InChI is InChI=1S/C16H18F3N3O3/c1-11(16(17,18)19)9-13(14(23)21-8-7-20)22-15(24)25-10-12-5-3-2-4-6-12/h2-6,11,13H,8-10H2,1H3,(H,21,23)(H,22,24)/t11?,13-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-(cyanomethylamino)-5,5,5-trifluoro-4-methyl-1-oxopentan-2-yl]carbamate?
benzyl N-[(2S)-1-(cyanomethylamino)-5,5,5-trifluoro-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 357.33 g/mol, XLogP of 2.90, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-(cyanomethylamino)-5,5,5-trifluoro-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 44405279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).