methyl 2-[(10aS)-1,1-dimethyl-3-oxo-2,5,10,10a-tetrahydropyrrolo[1,2-b]isoquinolin-2-yl]acetate

C17H21NO3 — CID 101133328

IUPACmethyl 2-[(10aS)-1,1-dimethyl-3-oxo-2,5,10,10a-tetrahydropyrrolo[1,2-b]isoquinolin-2-yl]acetate
SMILESCOC(=O)CC1C(=O)N2Cc3ccccc3C[C@H]2C1(C)C
InChIInChI=1S/C17H21NO3/c1-17(2)13(9-15(19)21-3)16(20)18-10-12-7-5-4-6-11(12)8-14(17)18/h4-7,13-14H,8-10H2,1-3H3/t13?,14-/m0/s1
InChIKeyVYELUOAVVXWKPT-KZUDCZAMSA-N
MW287.36 g/mol
LogP2.16
Rot. Bonds2

About methyl 2-[(10aS)-1,1-dimethyl-3-oxo-2,5,10,10a-tetrahydropyrrolo[1,2-b]isoquinolin-2-yl]acetate

methyl 2-[(10aS)-1,1-dimethyl-3-oxo-2,5,10,10a-tetrahydropyrrolo[1,2-b]isoquinolin-2-yl]acetate (PubChem CID 101133328) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is methyl 2-[(10aS)-1,1-dimethyl-3-oxo-2,5,10,10a-tetrahydropyrrolo[1,2-b]isoquinolin-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(10aS)-1,1-dimethyl-3-oxo-2,5,10,10a-tetrahydropyrrolo[1,2-b]isoquinolin-2-yl]acetate
PubChem CID101133328
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Namemethyl 2-[(10aS)-1,1-dimethyl-3-oxo-2,5,10,10a-tetrahydropyrrolo[1,2-b]isoquinolin-2-yl]acetate
SMILESCOC(=O)CC1C(=O)N2Cc3ccccc3C[C@H]2C1(C)C
InChIInChI=1S/C17H21NO3/c1-17(2)13(9-15(19)21-3)16(20)18-10-12-7-5-4-6-11(12)8-14(17)18/h4-7,13-14H,8-10H2,1-3H3/t13?,14-/m0/s1
InChIKeyVYELUOAVVXWKPT-KZUDCZAMSA-N
XLogP2.16
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 2-[(10aS)-1,1-dimethyl-3-oxo-2,5,10,10a-tetrahydropyrrolo[1,2-b]isoquinolin-2-yl]acetate with MolForge

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Related Compounds

Methyl 3-[1-[(3,4-difluorophenyl)methyl]-3a-methyl-2-oxo-3,4,5,6,7,7a-hexahydroindol-7-yl]propanoate
CID 66917805
Methyl 2-[1-[1-methyl-3-oxo-7-(trifluoromethyl)spiro[1,5,10,10a-tetrahydropyrrolo[1,2-b]isoquinoline-2,3'-cyclopentane]-1'-yl]pyrrolidin-3-yl]acetate
CID 71104616
Methyl (5s,10br)-3-oxo-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-5-carboxylate
CID 10657998
ethyl (6aS,7S,8R,10aS,10bR)-6-oxo-8-phenyl-2,3,4,6a,7,8,10a,10b-octahydro-1H-pyrido[2,1-a]isoindole-7-carboxylate
CID 134840937
5-methyl-6-[(1S)-1-phenylethyl]-3a,4,8,9,9a,9b-hexahydrofuro[3,4-f]quinoline-1,3,7-trione
CID 134922784
Methyl 2-ethyl-3,6-dioxo-4,5,8,9-tetrahydroindolo[7a,1-a]isoquinoline-4a-carboxylate
CID 134924468
2-tert-butyl-1-oxo-3-phenyl-octahydro-1H-isoindole-3a-carboxylic acid
CID 138039628
ethyl 2-[(3R,5S)-4,4-dimethyl-2-oxo-5-phenylpyrrolidin-3-yl]acetate
CID 138970964
methyl 2-(6-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclopentane-1-carboxylate
CID 75517898
cis-methyl (1R,2S)-2-[(1S)-6-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentane-1-carboxylate
CID 98891391
trans-methyl (1R,2R)-2-[(1S)-6-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentane-1-carboxylate
CID 98891394
trans-methyl (1R,2R)-2-[(1R)-6-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentane-1-carboxylate
CID 124868864

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(10aS)-1,1-dimethyl-3-oxo-2,5,10,10a-tetrahydropyrrolo[1,2-b]isoquinolin-2-yl]acetate?
The IUPAC name of methyl 2-[(10aS)-1,1-dimethyl-3-oxo-2,5,10,10a-tetrahydropyrrolo[1,2-b]isoquinolin-2-yl]acetate (CID 101133328) is methyl 2-[(10aS)-1,1-dimethyl-3-oxo-2,5,10,10a-tetrahydropyrrolo[1,2-b]isoquinolin-2-yl]acetate.
What is the SMILES notation for methyl 2-[(10aS)-1,1-dimethyl-3-oxo-2,5,10,10a-tetrahydropyrrolo[1,2-b]isoquinolin-2-yl]acetate?
The canonical SMILES for methyl 2-[(10aS)-1,1-dimethyl-3-oxo-2,5,10,10a-tetrahydropyrrolo[1,2-b]isoquinolin-2-yl]acetate is COC(=O)CC1C(=O)N2Cc3ccccc3C[C@H]2C1(C)C.
What is the InChIKey of methyl 2-[(10aS)-1,1-dimethyl-3-oxo-2,5,10,10a-tetrahydropyrrolo[1,2-b]isoquinolin-2-yl]acetate?
The InChIKey is VYELUOAVVXWKPT-KZUDCZAMSA-N. The full InChI is InChI=1S/C17H21NO3/c1-17(2)13(9-15(19)21-3)16(20)18-10-12-7-5-4-6-11(12)8-14(17)18/h4-7,13-14H,8-10H2,1-3H3/t13?,14-/m0/s1.
What are the key properties of methyl 2-[(10aS)-1,1-dimethyl-3-oxo-2,5,10,10a-tetrahydropyrrolo[1,2-b]isoquinolin-2-yl]acetate?
methyl 2-[(10aS)-1,1-dimethyl-3-oxo-2,5,10,10a-tetrahydropyrrolo[1,2-b]isoquinolin-2-yl]acetate has a molecular weight of 287.36 g/mol, XLogP of 2.16, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(10aS)-1,1-dimethyl-3-oxo-2,5,10,10a-tetrahydropyrrolo[1,2-b]isoquinolin-2-yl]acetate is sourced from PubChem (CID 101133328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).