cyanomethyl 2-[(4-tert-butylbenzoyl)amino]acetate

C15H18N2O3 — CID 7854521

IUPACcyanomethyl 2-[(4-tert-butylbenzoyl)amino]acetate
SMILESCC(C)(C)c1ccc(C(=O)NCC(=O)OCC#N)cc1
InChIInChI=1S/C15H18N2O3/c1-15(2,3)12-6-4-11(5-7-12)14(19)17-10-13(18)20-9-8-16/h4-7H,9-10H2,1-3H3,(H,17,19)
InChIKeyNSCHGCREMYKGIX-UHFFFAOYSA-N
MW274.32 g/mol
LogP1.78
Rot. Bonds4

About cyanomethyl 2-[(4-tert-butylbenzoyl)amino]acetate

cyanomethyl 2-[(4-tert-butylbenzoyl)amino]acetate (PubChem CID 7854521) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is cyanomethyl 2-[(4-tert-butylbenzoyl)amino]acetate.

Molecular Properties

Compound Namecyanomethyl 2-[(4-tert-butylbenzoyl)amino]acetate
PubChem CID7854521
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Namecyanomethyl 2-[(4-tert-butylbenzoyl)amino]acetate
SMILESCC(C)(C)c1ccc(C(=O)NCC(=O)OCC#N)cc1
InChIInChI=1S/C15H18N2O3/c1-15(2,3)12-6-4-11(5-7-12)14(19)17-10-13(18)20-9-8-16/h4-7H,9-10H2,1-3H3,(H,17,19)
InChIKeyNSCHGCREMYKGIX-UHFFFAOYSA-N
XLogP1.78
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

cyanomethyl 2-[(4-chlorobenzoyl)amino]acetate
CID 4687610
cyanomethyl 2-[(4-bromobenzoyl)amino]acetate
CID 9364242
3-cyanopropyl 2-[(4-tert-butylbenzoyl)amino]acetate
CID 30823960
cyanomethyl 2-[[4-(propan-2-ylsulfamoyl)benzoyl]amino]acetate
CID 7979636
[2-(4-methoxyphenyl)-2-oxoethyl] 2-[(4-tert-butylbenzoyl)amino]acetate
CID 7854515
[2-[(2-cyano-3-methylbutan-2-yl)amino]-2-oxoethyl] 2-[(4-tert-butylbenzoyl)amino]acetate
CID 24671340
[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-[(4-tert-butylbenzoyl)amino]acetate
CID 8920532
[(2S)-1-amino-1-oxopropan-2-yl] 2-[(4-tert-butylbenzoyl)amino]acetate
CID 7854498
[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 2-[(4-tert-butylbenzoyl)amino]acetate
CID 9492401
3-phenoxypropyl 2-[(4-tert-butylbenzoyl)amino]acetate
CID 55568498
[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 2-[(4-tert-butylbenzoyl)amino]acetate
CID 7854460
[2-[(4-tert-butylbenzoyl)amino]-2-oxoethyl] 2-[(4-chlorobenzoyl)amino]acetate
CID 4785068

Frequently Asked Questions

What is the IUPAC name of cyanomethyl 2-[(4-tert-butylbenzoyl)amino]acetate?
The IUPAC name of cyanomethyl 2-[(4-tert-butylbenzoyl)amino]acetate (CID 7854521) is cyanomethyl 2-[(4-tert-butylbenzoyl)amino]acetate.
What is the SMILES notation for cyanomethyl 2-[(4-tert-butylbenzoyl)amino]acetate?
The canonical SMILES for cyanomethyl 2-[(4-tert-butylbenzoyl)amino]acetate is CC(C)(C)c1ccc(C(=O)NCC(=O)OCC#N)cc1.
What is the InChIKey of cyanomethyl 2-[(4-tert-butylbenzoyl)amino]acetate?
The InChIKey is NSCHGCREMYKGIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3/c1-15(2,3)12-6-4-11(5-7-12)14(19)17-10-13(18)20-9-8-16/h4-7H,9-10H2,1-3H3,(H,17,19).
What are the key properties of cyanomethyl 2-[(4-tert-butylbenzoyl)amino]acetate?
cyanomethyl 2-[(4-tert-butylbenzoyl)amino]acetate has a molecular weight of 274.32 g/mol, XLogP of 1.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyanomethyl 2-[(4-tert-butylbenzoyl)amino]acetate is sourced from PubChem (CID 7854521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).