[2-(tert-butylamino)-2-oxoethyl] 1-oxo-2H-isoquinoline-3-carboxylate

C16H18N2O4 — CID 91647362

IUPAC[2-(tert-butylamino)-2-oxoethyl] 1-oxo-2H-isoquinoline-3-carboxylate
SMILESCC(C)(C)NC(=O)COC(=O)c1cc2ccccc2c(=O)[nH]1
InChIInChI=1S/C16H18N2O4/c1-16(2,3)18-13(19)9-22-15(21)12-8-10-6-4-5-7-11(10)14(20)17-12/h4-8H,9H2,1-3H3,(H,17,20)(H,18,19)
InChIKeyGEZHGXWJGRHJLK-UHFFFAOYSA-N
MW302.33 g/mol
LogP1.60
Rot. Bonds3

About [2-(tert-butylamino)-2-oxoethyl] 1-oxo-2H-isoquinoline-3-carboxylate

[2-(tert-butylamino)-2-oxoethyl] 1-oxo-2H-isoquinoline-3-carboxylate (PubChem CID 91647362) has the molecular formula C16H18N2O4 and a molecular weight of 302.33 g/mol. Its IUPAC name is [2-(tert-butylamino)-2-oxoethyl] 1-oxo-2H-isoquinoline-3-carboxylate.

Molecular Properties

Compound Name[2-(tert-butylamino)-2-oxoethyl] 1-oxo-2H-isoquinoline-3-carboxylate
PubChem CID91647362
Molecular FormulaC16H18N2O4
Molecular Weight302.33 g/mol
Exact Mass302.13
IUPAC Name[2-(tert-butylamino)-2-oxoethyl] 1-oxo-2H-isoquinoline-3-carboxylate
SMILESCC(C)(C)NC(=O)COC(=O)c1cc2ccccc2c(=O)[nH]1
InChIInChI=1S/C16H18N2O4/c1-16(2,3)18-13(19)9-22-15(21)12-8-10-6-4-5-7-11(10)14(20)17-12/h4-8H,9H2,1-3H3,(H,17,20)(H,18,19)
InChIKeyGEZHGXWJGRHJLK-UHFFFAOYSA-N
XLogP1.60
TPSA88.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-tert-butyl-1-oxo-2H-isoquinoline-3-carboxamide
CID 47111155
[2-(3,4-dimethylanilino)-2-oxoethyl] 1-oxo-2H-isoquinoline-3-carboxylate
CID 4828784
hydroxymethyl 1-oxo-2H-isoquinoline-3-carboxylate
CID 140510528
[2-(tert-butylamino)-2-oxoethyl] naphthalene-2-carboxylate
CID 2507385
[2-(tert-butylamino)-2-oxoethyl] 1H-indazole-3-carboxylate
CID 2534563
N-(2-methylpropoxy)-1-oxo-2H-isoquinoline-3-carboxamide
CID 115409869
(3,5-dimethyl-1,2-oxazol-4-yl)methyl 1-oxo-2H-isoquinoline-3-carboxylate
CID 31880676
[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 1H-indole-2-carboxylate
CID 7466136
N-(4-tert-butylphenyl)-1-oxo-2H-isoquinoline-3-carboxamide
CID 40671457
N-tert-butyl-2-naphthalen-1-yloxyacetamide
CID 954544
[2-(tert-butylamino)-2-oxoethyl] 4-(2-oxo-2-phenylacetyl)benzoate
CID 2602250
N-(2-ethylbutyl)-1-oxo-2H-isoquinoline-3-carboxamide
CID 115612850

Frequently Asked Questions

What is the IUPAC name of [2-(tert-butylamino)-2-oxoethyl] 1-oxo-2H-isoquinoline-3-carboxylate?
The IUPAC name of [2-(tert-butylamino)-2-oxoethyl] 1-oxo-2H-isoquinoline-3-carboxylate (CID 91647362) is [2-(tert-butylamino)-2-oxoethyl] 1-oxo-2H-isoquinoline-3-carboxylate.
What is the SMILES notation for [2-(tert-butylamino)-2-oxoethyl] 1-oxo-2H-isoquinoline-3-carboxylate?
The canonical SMILES for [2-(tert-butylamino)-2-oxoethyl] 1-oxo-2H-isoquinoline-3-carboxylate is CC(C)(C)NC(=O)COC(=O)c1cc2ccccc2c(=O)[nH]1.
What is the InChIKey of [2-(tert-butylamino)-2-oxoethyl] 1-oxo-2H-isoquinoline-3-carboxylate?
The InChIKey is GEZHGXWJGRHJLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O4/c1-16(2,3)18-13(19)9-22-15(21)12-8-10-6-4-5-7-11(10)14(20)17-12/h4-8H,9H2,1-3H3,(H,17,20)(H,18,19).
What are the key properties of [2-(tert-butylamino)-2-oxoethyl] 1-oxo-2H-isoquinoline-3-carboxylate?
[2-(tert-butylamino)-2-oxoethyl] 1-oxo-2H-isoquinoline-3-carboxylate has a molecular weight of 302.33 g/mol, XLogP of 1.60, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(tert-butylamino)-2-oxoethyl] 1-oxo-2H-isoquinoline-3-carboxylate is sourced from PubChem (CID 91647362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).