[2-(tert-butylamino)-2-oxoethyl] 2-methylquinoline-4-carboxylate

C17H20N2O3 — CID 2417704

IUPAC[2-(tert-butylamino)-2-oxoethyl] 2-methylquinoline-4-carboxylate
SMILESCc1cc(C(=O)OCC(=O)NC(C)(C)C)c2ccccc2n1
InChIInChI=1S/C17H20N2O3/c1-11-9-13(12-7-5-6-8-14(12)18-11)16(21)22-10-15(20)19-17(2,3)4/h5-9H,10H2,1-4H3,(H,19,20)
InChIKeyZXCBQYWHPLRTGN-UHFFFAOYSA-N
MW300.36 g/mol
LogP2.61
Rot. Bonds3

About [2-(tert-butylamino)-2-oxoethyl] 2-methylquinoline-4-carboxylate

[2-(tert-butylamino)-2-oxoethyl] 2-methylquinoline-4-carboxylate (PubChem CID 2417704) has the molecular formula C17H20N2O3 and a molecular weight of 300.36 g/mol. Its IUPAC name is [2-(tert-butylamino)-2-oxoethyl] 2-methylquinoline-4-carboxylate.

Molecular Properties

Compound Name[2-(tert-butylamino)-2-oxoethyl] 2-methylquinoline-4-carboxylate
PubChem CID2417704
Molecular FormulaC17H20N2O3
Molecular Weight300.36 g/mol
Exact Mass300.15
IUPAC Name[2-(tert-butylamino)-2-oxoethyl] 2-methylquinoline-4-carboxylate
SMILESCc1cc(C(=O)OCC(=O)NC(C)(C)C)c2ccccc2n1
InChIInChI=1S/C17H20N2O3/c1-11-9-13(12-7-5-6-8-14(12)18-11)16(21)22-10-15(20)19-17(2,3)4/h5-9H,10H2,1-4H3,(H,19,20)
InChIKeyZXCBQYWHPLRTGN-UHFFFAOYSA-N
XLogP2.61
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(tert-butylamino)-2-oxoethyl] 2-methylquinoline-4-carboxylate?
The IUPAC name of [2-(tert-butylamino)-2-oxoethyl] 2-methylquinoline-4-carboxylate (CID 2417704) is [2-(tert-butylamino)-2-oxoethyl] 2-methylquinoline-4-carboxylate.
What is the SMILES notation for [2-(tert-butylamino)-2-oxoethyl] 2-methylquinoline-4-carboxylate?
The canonical SMILES for [2-(tert-butylamino)-2-oxoethyl] 2-methylquinoline-4-carboxylate is Cc1cc(C(=O)OCC(=O)NC(C)(C)C)c2ccccc2n1.
What is the InChIKey of [2-(tert-butylamino)-2-oxoethyl] 2-methylquinoline-4-carboxylate?
The InChIKey is ZXCBQYWHPLRTGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3/c1-11-9-13(12-7-5-6-8-14(12)18-11)16(21)22-10-15(20)19-17(2,3)4/h5-9H,10H2,1-4H3,(H,19,20).
What are the key properties of [2-(tert-butylamino)-2-oxoethyl] 2-methylquinoline-4-carboxylate?
[2-(tert-butylamino)-2-oxoethyl] 2-methylquinoline-4-carboxylate has a molecular weight of 300.36 g/mol, XLogP of 2.61, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(tert-butylamino)-2-oxoethyl] 2-methylquinoline-4-carboxylate is sourced from PubChem (CID 2417704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).