[1-amino-3-(4-cyanophenyl)-1-oxopropan-2-yl] N-tert-butylcarbamate

C15H19N3O3 — CID 174813622

IUPAC[1-amino-3-(4-cyanophenyl)-1-oxopropan-2-yl] N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)OC(Cc1ccc(C#N)cc1)C(N)=O
InChIInChI=1S/C15H19N3O3/c1-15(2,3)18-14(20)21-12(13(17)19)8-10-4-6-11(9-16)7-5-10/h4-7,12H,8H2,1-3H3,(H2,17,19)(H,18,20)
InChIKeyAUXHKXYFBQJESJ-UHFFFAOYSA-N
MW289.34 g/mol
LogP1.48
Rot. Bonds4

About [1-amino-3-(4-cyanophenyl)-1-oxopropan-2-yl] N-tert-butylcarbamate

[1-amino-3-(4-cyanophenyl)-1-oxopropan-2-yl] N-tert-butylcarbamate (PubChem CID 174813622) has the molecular formula C15H19N3O3 and a molecular weight of 289.34 g/mol. Its IUPAC name is [1-amino-3-(4-cyanophenyl)-1-oxopropan-2-yl] N-tert-butylcarbamate.

Molecular Properties

Compound Name[1-amino-3-(4-cyanophenyl)-1-oxopropan-2-yl] N-tert-butylcarbamate
PubChem CID174813622
Molecular FormulaC15H19N3O3
Molecular Weight289.34 g/mol
Exact Mass289.14
IUPAC Name[1-amino-3-(4-cyanophenyl)-1-oxopropan-2-yl] N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)OC(Cc1ccc(C#N)cc1)C(N)=O
InChIInChI=1S/C15H19N3O3/c1-15(2,3)18-14(20)21-12(13(17)19)8-10-4-6-11(9-16)7-5-10/h4-7,12H,8H2,1-3H3,(H2,17,19)(H,18,20)
InChIKeyAUXHKXYFBQJESJ-UHFFFAOYSA-N
XLogP1.48
TPSA105.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-cyanophenyl)-2-ethoxypropanamide
CID 90836418
[(2R)-1-(4-cyanophenyl)-3-hydroxy-3-methylbutan-2-yl] carbamate
CID 139301195
2-[(4-cyanophenyl)methylamino]-3,3-dimethylbutanamide
CID 119124792
tert-butyl N-[(2S)-1-(4-carbamoylphenyl)-3-hydroxypropan-2-yl]carbamate;tert-butyl N-[(2S)-1-(4-cyanophenyl)-3-hydroxypropan-2-yl]carbamate
CID 161149960
(2R)-3-amino-4-(4-cyanophenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid
CID 56923711
4-[(2R)-2-amino-3-hydroxy-3-methylbutyl]benzonitrile
CID 139301254
ethyl (2R)-3-(4-cyanophenyl)-2-methylpropanoate
CID 124632195
[1-(4-cyanophenyl)cyclopropyl] N-tert-butylcarbamate
CID 178179804
[(2R)-1-(4-cyanophenyl)-3-hydroxy-3-methylbutan-2-yl]carbamic acid
CID 146559463
N'-tert-butyl-N-(4-cyanophenyl)oxamide
CID 108506832
[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate
CID 8855456
[(1S)-1-[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]-2-(4-chlorophenyl)ethyl] N-tert-butylcarbamate
CID 175124963

Frequently Asked Questions

What is the IUPAC name of [1-amino-3-(4-cyanophenyl)-1-oxopropan-2-yl] N-tert-butylcarbamate?
The IUPAC name of [1-amino-3-(4-cyanophenyl)-1-oxopropan-2-yl] N-tert-butylcarbamate (CID 174813622) is [1-amino-3-(4-cyanophenyl)-1-oxopropan-2-yl] N-tert-butylcarbamate.
What is the SMILES notation for [1-amino-3-(4-cyanophenyl)-1-oxopropan-2-yl] N-tert-butylcarbamate?
The canonical SMILES for [1-amino-3-(4-cyanophenyl)-1-oxopropan-2-yl] N-tert-butylcarbamate is CC(C)(C)NC(=O)OC(Cc1ccc(C#N)cc1)C(N)=O.
What is the InChIKey of [1-amino-3-(4-cyanophenyl)-1-oxopropan-2-yl] N-tert-butylcarbamate?
The InChIKey is AUXHKXYFBQJESJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3/c1-15(2,3)18-14(20)21-12(13(17)19)8-10-4-6-11(9-16)7-5-10/h4-7,12H,8H2,1-3H3,(H2,17,19)(H,18,20).
What are the key properties of [1-amino-3-(4-cyanophenyl)-1-oxopropan-2-yl] N-tert-butylcarbamate?
[1-amino-3-(4-cyanophenyl)-1-oxopropan-2-yl] N-tert-butylcarbamate has a molecular weight of 289.34 g/mol, XLogP of 1.48, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-amino-3-(4-cyanophenyl)-1-oxopropan-2-yl] N-tert-butylcarbamate is sourced from PubChem (CID 174813622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).