methyl 4-oxo-4-(quinoxalin-6-ylmethylamino)butanoate

C14H15N3O3 — CID 110672198

IUPACmethyl 4-oxo-4-(quinoxalin-6-ylmethylamino)butanoate
SMILESCOC(=O)CCC(=O)NCc1ccc2nccnc2c1
InChIInChI=1S/C14H15N3O3/c1-20-14(19)5-4-13(18)17-9-10-2-3-11-12(8-10)16-7-6-15-11/h2-3,6-8H,4-5,9H2,1H3,(H,17,18)
InChIKeyVSZNHRRFNZSXEV-UHFFFAOYSA-N
MW273.29 g/mol
LogP1.20
Rot. Bonds5

About methyl 4-oxo-4-(quinoxalin-6-ylmethylamino)butanoate

methyl 4-oxo-4-(quinoxalin-6-ylmethylamino)butanoate (PubChem CID 110672198) has the molecular formula C14H15N3O3 and a molecular weight of 273.29 g/mol. Its IUPAC name is methyl 4-oxo-4-(quinoxalin-6-ylmethylamino)butanoate.

Molecular Properties

Compound Namemethyl 4-oxo-4-(quinoxalin-6-ylmethylamino)butanoate
PubChem CID110672198
Molecular FormulaC14H15N3O3
Molecular Weight273.29 g/mol
Exact Mass273.11
IUPAC Namemethyl 4-oxo-4-(quinoxalin-6-ylmethylamino)butanoate
SMILESCOC(=O)CCC(=O)NCc1ccc2nccnc2c1
InChIInChI=1S/C14H15N3O3/c1-20-14(19)5-4-13(18)17-9-10-2-3-11-12(8-10)16-7-6-15-11/h2-3,6-8H,4-5,9H2,1H3,(H,17,18)
InChIKeyVSZNHRRFNZSXEV-UHFFFAOYSA-N
XLogP1.20
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(quinoxalin-6-ylmethyl)propanamide
CID 110672190
methyl 4-[[4-[(2-methylpropanoylamino)methyl]phenyl]methylamino]-4-oxobutanoate
CID 66826545
methyl 4-[(4-fluoro-3-methylphenyl)methylamino]-4-oxobutanoate
CID 110779721
methyl 4-[(4-chlorophenyl)methylamino]-4-oxobutanoate
CID 94691458
methyl 4-oxo-4-[(2-propan-2-yl-3H-benzimidazol-5-yl)methylamino]butanoate
CID 110785722
methyl 4-[(3-fluoro-4-methoxyphenyl)methylamino]-4-oxobutanoate
CID 94696051
2-ethyl-N-(quinoxalin-6-ylmethyl)butanamide
CID 110672201
methyl 4-[(4-acetamidophenyl)methylamino]-4-oxobutanoate
CID 59342834
N-(quinoxalin-6-ylmethyl)ethanamine
CID 62848680
methyl 4-oxo-4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]butanoate
CID 110738387
N-(quinoxalin-6-ylmethyl)propan-2-amine
CID 62848682
N-(1,3-benzoxazol-6-ylmethyl)butanamide
CID 110784925

Frequently Asked Questions

What is the IUPAC name of methyl 4-oxo-4-(quinoxalin-6-ylmethylamino)butanoate?
The IUPAC name of methyl 4-oxo-4-(quinoxalin-6-ylmethylamino)butanoate (CID 110672198) is methyl 4-oxo-4-(quinoxalin-6-ylmethylamino)butanoate.
What is the SMILES notation for methyl 4-oxo-4-(quinoxalin-6-ylmethylamino)butanoate?
The canonical SMILES for methyl 4-oxo-4-(quinoxalin-6-ylmethylamino)butanoate is COC(=O)CCC(=O)NCc1ccc2nccnc2c1.
What is the InChIKey of methyl 4-oxo-4-(quinoxalin-6-ylmethylamino)butanoate?
The InChIKey is VSZNHRRFNZSXEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O3/c1-20-14(19)5-4-13(18)17-9-10-2-3-11-12(8-10)16-7-6-15-11/h2-3,6-8H,4-5,9H2,1H3,(H,17,18).
What are the key properties of methyl 4-oxo-4-(quinoxalin-6-ylmethylamino)butanoate?
methyl 4-oxo-4-(quinoxalin-6-ylmethylamino)butanoate has a molecular weight of 273.29 g/mol, XLogP of 1.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-oxo-4-(quinoxalin-6-ylmethylamino)butanoate is sourced from PubChem (CID 110672198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).