methyl (5S,10bR)-3-oxo-2,5,6,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinoline-5-carboxylate

C14H15NO3 — CID 10657998

IUPACmethyl (5S,10bR)-3-oxo-2,5,6,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinoline-5-carboxylate
SMILESCOC(=O)[C@@H]1Cc2ccccc2[C@H]2CCC(=O)N21
InChIInChI=1S/C14H15NO3/c1-18-14(17)12-8-9-4-2-3-5-10(9)11-6-7-13(16)15(11)12/h2-5,11-12H,6-8H2,1H3/t11-,12+/m1/s1
InChIKeyQUBXWDFCDPANDB-NEPJUHHUSA-N
MW245.28 g/mol
LogP1.45
Rot. Bonds1

About methyl (5S,10bR)-3-oxo-2,5,6,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinoline-5-carboxylate

methyl (5S,10bR)-3-oxo-2,5,6,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinoline-5-carboxylate (PubChem CID 10657998) has the molecular formula C14H15NO3 and a molecular weight of 245.28 g/mol. Its IUPAC name is methyl (5S,10bR)-3-oxo-2,5,6,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinoline-5-carboxylate.

Molecular Properties

Compound Namemethyl (5S,10bR)-3-oxo-2,5,6,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinoline-5-carboxylate
PubChem CID10657998
Molecular FormulaC14H15NO3
Molecular Weight245.28 g/mol
Exact Mass245.11
IUPAC Namemethyl (5S,10bR)-3-oxo-2,5,6,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinoline-5-carboxylate
SMILESCOC(=O)[C@@H]1Cc2ccccc2[C@H]2CCC(=O)N21
InChIInChI=1S/C14H15NO3/c1-18-14(17)12-8-9-4-2-3-5-10(9)11-6-7-13(16)15(11)12/h2-5,11-12H,6-8H2,1H3/t11-,12+/m1/s1
InChIKeyQUBXWDFCDPANDB-NEPJUHHUSA-N
XLogP1.45
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl (5S,10bR)-3-oxo-2,5,6,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinoline-5-carboxylate with MolForge

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Related Compounds

2-Acetyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
CID 3305179
(3S)-2-((tert-butoxy)carbonyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
CID 664088
Methyl 1,2,3,4-tetrahydroisoquinoline-3-carboxylate
CID 4685119
Methyl 2-(2-chloroacetyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate
CID 4961710
2-Hydroxy-5,5-dimethyl-1,5,6,10b-tetrahydropyrrolo[2,1-a]isoquinolin-3(2H)-one
CID 589128
(3R)-2-[(tert-butoxy)carbonyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
CID 688607
2-[(Tert-butoxy)carbonyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
CID 2735649
2-Diphenylacetyl-5-methyl-1,2,3,4-tetrahydro-isoquinoline-3-carboxylic acid methyl ester
CID 11741658
(3S)-2-[(Z)-octadec-9-enoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 145969063
(3S)-2-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
CID 1092119
(3S)-2-acetyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
CID 2303227
(5S,10bR)-5-(hydroxymethyl)-10b-methyl-1,2,5,6-tetrahydropyrrolo[2,1-a]isoquinolin-3-one
CID 15511540

Frequently Asked Questions

What is the IUPAC name of methyl (5S,10bR)-3-oxo-2,5,6,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinoline-5-carboxylate?
The IUPAC name of methyl (5S,10bR)-3-oxo-2,5,6,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinoline-5-carboxylate (CID 10657998) is methyl (5S,10bR)-3-oxo-2,5,6,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinoline-5-carboxylate.
What is the SMILES notation for methyl (5S,10bR)-3-oxo-2,5,6,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinoline-5-carboxylate?
The canonical SMILES for methyl (5S,10bR)-3-oxo-2,5,6,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinoline-5-carboxylate is COC(=O)[C@@H]1Cc2ccccc2[C@H]2CCC(=O)N21.
What is the InChIKey of methyl (5S,10bR)-3-oxo-2,5,6,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinoline-5-carboxylate?
The InChIKey is QUBXWDFCDPANDB-NEPJUHHUSA-N. The full InChI is InChI=1S/C14H15NO3/c1-18-14(17)12-8-9-4-2-3-5-10(9)11-6-7-13(16)15(11)12/h2-5,11-12H,6-8H2,1H3/t11-,12+/m1/s1.
What are the key properties of methyl (5S,10bR)-3-oxo-2,5,6,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinoline-5-carboxylate?
methyl (5S,10bR)-3-oxo-2,5,6,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinoline-5-carboxylate has a molecular weight of 245.28 g/mol, XLogP of 1.45, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5S,10bR)-3-oxo-2,5,6,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinoline-5-carboxylate is sourced from PubChem (CID 10657998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).