tert-butyl 2-[(4-cyanophenyl)methyl-propan-2-ylamino]acetate

C17H24N2O2 — CID 86866922

IUPACtert-butyl 2-[(4-cyanophenyl)methyl-propan-2-ylamino]acetate
SMILESCC(C)N(CC(=O)OC(C)(C)C)Cc1ccc(C#N)cc1
InChIInChI=1S/C17H24N2O2/c1-13(2)19(12-16(20)21-17(3,4)5)11-15-8-6-14(10-18)7-9-15/h6-9,13H,11-12H2,1-5H3
InChIKeySKUAHOHXNCILKZ-UHFFFAOYSA-N
MW288.39 g/mol
LogP3.11
Rot. Bonds5

About tert-butyl 2-[(4-cyanophenyl)methyl-propan-2-ylamino]acetate

tert-butyl 2-[(4-cyanophenyl)methyl-propan-2-ylamino]acetate (PubChem CID 86866922) has the molecular formula C17H24N2O2 and a molecular weight of 288.39 g/mol. Its IUPAC name is tert-butyl 2-[(4-cyanophenyl)methyl-propan-2-ylamino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(4-cyanophenyl)methyl-propan-2-ylamino]acetate
PubChem CID86866922
Molecular FormulaC17H24N2O2
Molecular Weight288.39 g/mol
Exact Mass288.18
IUPAC Nametert-butyl 2-[(4-cyanophenyl)methyl-propan-2-ylamino]acetate
SMILESCC(C)N(CC(=O)OC(C)(C)C)Cc1ccc(C#N)cc1
InChIInChI=1S/C17H24N2O2/c1-13(2)19(12-16(20)21-17(3,4)5)11-15-8-6-14(10-18)7-9-15/h6-9,13H,11-12H2,1-5H3
InChIKeySKUAHOHXNCILKZ-UHFFFAOYSA-N
XLogP3.11
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-[benzyl(propan-2-yl)amino]propanoate
CID 115590839
tert-butyl N-(benzenesulfonyl)-N-[(4-cyanophenyl)methyl]carbamate
CID 150196264
3-[(4-cyanophenyl)methyl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid;ethane
CID 143819489
ethyl 2-[(4-ethylphenyl)methyl-propan-2-ylamino]acetate
CID 62028710
tert-butyl N-[3-(4-cyanophenyl)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl]carbamate
CID 21070243
N-(2-cyanoethyl)-2-[(4-cyanophenyl)methyl-propan-2-ylamino]-N-(2,3-dimethylphenyl)acetamide
CID 86869610
2-[(4-cyanophenyl)methyl-propan-2-ylamino]-N-(2-nitrophenyl)acetamide
CID 86866949
methyl 2-[propan-2-yl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetate
CID 60965401
tert-butyl 2-[[(2R)-1-cyano-3-phenylpropan-2-yl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate
CID 140765310
(2R)-3-amino-4-(4-cyanophenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid
CID 56923711
2-[[(4-cyanophenyl)methyl-propan-2-ylamino]methyl]benzonitrile
CID 86866924
4-[[propan-2-yl(thiophen-2-ylmethyl)amino]methyl]benzonitrile
CID 61451334

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(4-cyanophenyl)methyl-propan-2-ylamino]acetate?
The IUPAC name of tert-butyl 2-[(4-cyanophenyl)methyl-propan-2-ylamino]acetate (CID 86866922) is tert-butyl 2-[(4-cyanophenyl)methyl-propan-2-ylamino]acetate.
What is the SMILES notation for tert-butyl 2-[(4-cyanophenyl)methyl-propan-2-ylamino]acetate?
The canonical SMILES for tert-butyl 2-[(4-cyanophenyl)methyl-propan-2-ylamino]acetate is CC(C)N(CC(=O)OC(C)(C)C)Cc1ccc(C#N)cc1.
What is the InChIKey of tert-butyl 2-[(4-cyanophenyl)methyl-propan-2-ylamino]acetate?
The InChIKey is SKUAHOHXNCILKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O2/c1-13(2)19(12-16(20)21-17(3,4)5)11-15-8-6-14(10-18)7-9-15/h6-9,13H,11-12H2,1-5H3.
What are the key properties of tert-butyl 2-[(4-cyanophenyl)methyl-propan-2-ylamino]acetate?
tert-butyl 2-[(4-cyanophenyl)methyl-propan-2-ylamino]acetate has a molecular weight of 288.39 g/mol, XLogP of 3.11, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(4-cyanophenyl)methyl-propan-2-ylamino]acetate is sourced from PubChem (CID 86866922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).