tert-butyl 4-[(2-cyanoacetyl)amino]-2-methylbenzoate

C15H18N2O3 — CID 91661071

IUPACtert-butyl 4-[(2-cyanoacetyl)amino]-2-methylbenzoate
SMILESCc1cc(NC(=O)CC#N)ccc1C(=O)OC(C)(C)C
InChIInChI=1S/C15H18N2O3/c1-10-9-11(17-13(18)7-8-16)5-6-12(10)14(19)20-15(2,3)4/h5-6,9H,7H2,1-4H3,(H,17,18)
InChIKeyOYLOQHIDFURIJP-UHFFFAOYSA-N
MW274.32 g/mol
LogP2.80
Rot. Bonds3

About tert-butyl 4-[(2-cyanoacetyl)amino]-2-methylbenzoate

tert-butyl 4-[(2-cyanoacetyl)amino]-2-methylbenzoate (PubChem CID 91661071) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is tert-butyl 4-[(2-cyanoacetyl)amino]-2-methylbenzoate.

Molecular Properties

Compound Nametert-butyl 4-[(2-cyanoacetyl)amino]-2-methylbenzoate
PubChem CID91661071
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Nametert-butyl 4-[(2-cyanoacetyl)amino]-2-methylbenzoate
SMILESCc1cc(NC(=O)CC#N)ccc1C(=O)OC(C)(C)C
InChIInChI=1S/C15H18N2O3/c1-10-9-11(17-13(18)7-8-16)5-6-12(10)14(19)20-15(2,3)4/h5-6,9H,7H2,1-4H3,(H,17,18)
InChIKeyOYLOQHIDFURIJP-UHFFFAOYSA-N
XLogP2.80
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-cyano-N-(3,4-dimethylphenyl)acetamide
CID 2345033
tert-butyl N-[5-[(2-cyanoacetyl)amino]-2-fluorophenyl]carbamate
CID 168521828
ditert-butyl 2-methylbenzene-1,4-dicarboxylate
CID 175662987
3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid
CID 89444800
2-cyano-N-(3-fluoro-4-methylphenyl)acetamide
CID 24693898
ethyl 5-[(2-cyanoacetyl)amino]-2-hydroxybenzoate
CID 122149816
2-cyano-N-[4-[(2-cyanoacetyl)amino]phenyl]acetamide
CID 5143928
methyl 5-[(2-cyanoacetyl)amino]-2-fluorobenzoate
CID 168520431
4-[(2-cyanoacetyl)amino]benzoic acid
CID 857628
N-(4-chloro-3,5-dimethylphenyl)-2-cyanoacetamide
CID 168523333
tert-butyl 4-ethyl-2-methylbenzoate
CID 123623163
N-[4-[(2-cyanoacetyl)amino]-2-methylphenyl]butanamide
CID 168522119

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2-cyanoacetyl)amino]-2-methylbenzoate?
The IUPAC name of tert-butyl 4-[(2-cyanoacetyl)amino]-2-methylbenzoate (CID 91661071) is tert-butyl 4-[(2-cyanoacetyl)amino]-2-methylbenzoate.
What is the SMILES notation for tert-butyl 4-[(2-cyanoacetyl)amino]-2-methylbenzoate?
The canonical SMILES for tert-butyl 4-[(2-cyanoacetyl)amino]-2-methylbenzoate is Cc1cc(NC(=O)CC#N)ccc1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-[(2-cyanoacetyl)amino]-2-methylbenzoate?
The InChIKey is OYLOQHIDFURIJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3/c1-10-9-11(17-13(18)7-8-16)5-6-12(10)14(19)20-15(2,3)4/h5-6,9H,7H2,1-4H3,(H,17,18).
What are the key properties of tert-butyl 4-[(2-cyanoacetyl)amino]-2-methylbenzoate?
tert-butyl 4-[(2-cyanoacetyl)amino]-2-methylbenzoate has a molecular weight of 274.32 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2-cyanoacetyl)amino]-2-methylbenzoate is sourced from PubChem (CID 91661071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).