tert-butyl N-[1-amino-1-[4-(4-cyanophenyl)phenyl]-3-oxopropan-2-yl]carbamate

C21H23N3O3 — CID 123198833

IUPACtert-butyl N-[1-amino-1-[4-(4-cyanophenyl)phenyl]-3-oxopropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(C=O)C(N)c1ccc(-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C21H23N3O3/c1-21(2,3)27-20(26)24-18(13-25)19(23)17-10-8-16(9-11-17)15-6-4-14(12-22)5-7-15/h4-11,13,18-19H,23H2,1-3H3,(H,24,26)
InChIKeySJSCMNIDMGJZTJ-UHFFFAOYSA-N
MW365.43 g/mol
LogP3.32
Rot. Bonds5

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

tert-butyl N-[1-amino-1-[4-(4-cyanophenyl)phenyl]-3-oxopropan-2-yl]carbamate (PubChem CID 123198833) has the molecular formula C21H23N3O3 and a molecular weight of 365.43 g/mol. Its IUPAC name is tert-butyl N-[1-amino-1-[4-(4-cyanophenyl)phenyl]-3-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-amino-1-[4-(4-cyanophenyl)phenyl]-3-oxopropan-2-yl]carbamate
PubChem CID123198833
Molecular FormulaC21H23N3O3
Molecular Weight365.43 g/mol
Exact Mass365.17
IUPAC Nametert-butyl N-[1-amino-1-[4-(4-cyanophenyl)phenyl]-3-oxopropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(C=O)C(N)c1ccc(-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C21H23N3O3/c1-21(2,3)27-20(26)24-18(13-25)19(23)17-10-8-16(9-11-17)15-6-4-14(12-22)5-7-15/h4-11,13,18-19H,23H2,1-3H3,(H,24,26)
InChIKeySJSCMNIDMGJZTJ-UHFFFAOYSA-N
XLogP3.32
TPSA105.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(1S)-1-(4-cyanophenyl)ethyl]carbamate
CID 59462304
tert-butyl N-[(1S)-1-(4-cyanophenyl)-2-hydroxyethyl]carbamate
CID 124648636
tert-butyl N-[(R)-benzenesulfonyl-(4-cyanophenyl)methyl]carbamate
CID 124581087
tert-butyl N-[(1R)-1-(4-cyanophenyl)-2-phenylethyl]carbamate
CID 102141553
tert-butyl N-(3-methyl-1-oxobutan-2-yl)carbamate
CID 545985
tert-butyl N-[1-(3-cyanophenyl)-3-oxopropyl]carbamate
CID 91126844
tert-butyl N-[3-(4-cyanophenyl)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl]carbamate
CID 21070243
tert-butyl N-[(1S)-1-(dimethylamino)-3-oxo-1-phenylpropan-2-yl]carbamate
CID 174369964
tert-butyl N-[3-[[3-(4-cyanophenyl)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]amino]-3-oxo-1-(4-phenylphenyl)propyl]carbamate
CID 23002655
methyl (3S)-3-amino-3-(4-cyanophenyl)-2,2-dimethylpropanoate
CID 171245582
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-phenylphenyl)acetate
CID 46184727
tert-butyl N-[1-(3-cyano-5-fluorophenyl)ethyl]carbamate
CID 86651093

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-amino-1-[4-(4-cyanophenyl)phenyl]-3-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-amino-1-[4-(4-cyanophenyl)phenyl]-3-oxopropan-2-yl]carbamate (CID 123198833) is tert-butyl N-[1-amino-1-[4-(4-cyanophenyl)phenyl]-3-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-amino-1-[4-(4-cyanophenyl)phenyl]-3-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-amino-1-[4-(4-cyanophenyl)phenyl]-3-oxopropan-2-yl]carbamate is CC(C)(C)OC(=O)NC(C=O)C(N)c1ccc(-c2ccc(C#N)cc2)cc1.
What is the InChIKey of tert-butyl N-[1-amino-1-[4-(4-cyanophenyl)phenyl]-3-oxopropan-2-yl]carbamate?
The InChIKey is SJSCMNIDMGJZTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3/c1-21(2,3)27-20(26)24-18(13-25)19(23)17-10-8-16(9-11-17)15-6-4-14(12-22)5-7-15/h4-11,13,18-19H,23H2,1-3H3,(H,24,26).
What are the key properties of tert-butyl N-[1-amino-1-[4-(4-cyanophenyl)phenyl]-3-oxopropan-2-yl]carbamate?
tert-butyl N-[1-amino-1-[4-(4-cyanophenyl)phenyl]-3-oxopropan-2-yl]carbamate has a molecular weight of 365.43 g/mol, XLogP of 3.32, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-amino-1-[4-(4-cyanophenyl)phenyl]-3-oxopropan-2-yl]carbamate is sourced from PubChem (CID 123198833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).