methyl 3-(1,4a-dimethyl-3-oxo-4,5-dihydro-2H-quinoxalin-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C19H29N3O5 — CID 170632499

IUPACmethyl 3-(1,4a-dimethyl-3-oxo-4,5-dihydro-2H-quinoxalin-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)C(CC1C(=O)NC2(C)CC=CC=C2N1C)NC(=O)OC(C)(C)C
InChIInChI=1S/C19H29N3O5/c1-18(2,3)27-17(25)20-12(16(24)26-6)11-13-15(23)21-19(4)10-8-7-9-14(19)22(13)5/h7-9,12-13H,10-11H2,1-6H3,(H,20,25)(H,21,23)
InChIKeyMQMCJLLMKBMLOC-UHFFFAOYSA-N
MW379.46 g/mol
LogP1.48
Rot. Bonds4

About methyl 3-(1,4a-dimethyl-3-oxo-4,5-dihydro-2H-quinoxalin-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

methyl 3-(1,4a-dimethyl-3-oxo-4,5-dihydro-2H-quinoxalin-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 170632499) has the molecular formula C19H29N3O5 and a molecular weight of 379.46 g/mol. Its IUPAC name is methyl 3-(1,4a-dimethyl-3-oxo-4,5-dihydro-2H-quinoxalin-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-(1,4a-dimethyl-3-oxo-4,5-dihydro-2H-quinoxalin-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID170632499
Molecular FormulaC19H29N3O5
Molecular Weight379.46 g/mol
Exact Mass379.21
IUPAC Namemethyl 3-(1,4a-dimethyl-3-oxo-4,5-dihydro-2H-quinoxalin-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)C(CC1C(=O)NC2(C)CC=CC=C2N1C)NC(=O)OC(C)(C)C
InChIInChI=1S/C19H29N3O5/c1-18(2,3)27-17(25)20-12(16(24)26-6)11-13-15(23)21-19(4)10-8-7-9-14(19)22(13)5/h7-9,12-13H,10-11H2,1-6H3,(H,20,25)(H,21,23)
InChIKeyMQMCJLLMKBMLOC-UHFFFAOYSA-N
XLogP1.48
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 3-(1,4a-dimethyl-3-oxo-4,5-dihydro-2H-quinoxalin-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate with MolForge

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Related Compounds

methyl (2S)-3-(5,5-dimethyl-2-oxopyrrolidin-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 162479345
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(5-oxo-4-azaspiro[2.5]octan-6-yl)propanoate
CID 166893567
CID 176706795
CID 176706795
methyl 3-(3,3-dimethylcyclobutyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 163244794
ethane;methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-oxopyrrolidin-3-yl)propanoate
CID 142046248
methyl 3-[8-(2,2-dimethylpropanoyl)-2-oxo-1,8-diazaspiro[4.5]decan-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 168753686
methyl (2S)-3-[(3R,4R)-4-ethenyl-2-oxopyrrolidin-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 172579486
CID 174037593
CID 174037593
methyl (2S)-2-[[(2S)-3-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-(5,5-dimethyl-2-oxopyrrolidin-3-yl)propanoate
CID 162479406
methyl (2S)-3-[3-fluoro-2-(oxomethylidene)-3a,4-dihydro-1H-indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 176524539
methyl 4-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 14394149
methyl 3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 4264602

Frequently Asked Questions

What is the IUPAC name of methyl 3-(1,4a-dimethyl-3-oxo-4,5-dihydro-2H-quinoxalin-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of methyl 3-(1,4a-dimethyl-3-oxo-4,5-dihydro-2H-quinoxalin-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 170632499) is methyl 3-(1,4a-dimethyl-3-oxo-4,5-dihydro-2H-quinoxalin-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for methyl 3-(1,4a-dimethyl-3-oxo-4,5-dihydro-2H-quinoxalin-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for methyl 3-(1,4a-dimethyl-3-oxo-4,5-dihydro-2H-quinoxalin-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is COC(=O)C(CC1C(=O)NC2(C)CC=CC=C2N1C)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl 3-(1,4a-dimethyl-3-oxo-4,5-dihydro-2H-quinoxalin-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is MQMCJLLMKBMLOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O5/c1-18(2,3)27-17(25)20-12(16(24)26-6)11-13-15(23)21-19(4)10-8-7-9-14(19)22(13)5/h7-9,12-13H,10-11H2,1-6H3,(H,20,25)(H,21,23).
What are the key properties of methyl 3-(1,4a-dimethyl-3-oxo-4,5-dihydro-2H-quinoxalin-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
methyl 3-(1,4a-dimethyl-3-oxo-4,5-dihydro-2H-quinoxalin-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 379.46 g/mol, XLogP of 1.48, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1,4a-dimethyl-3-oxo-4,5-dihydro-2H-quinoxalin-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 170632499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).