methyl (10bR)-8,9-diacetyl-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline-5-carboxylate

C18H21NO4 — CID 135079772

IUPACmethyl (10bR)-8,9-diacetyl-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline-5-carboxylate
SMILESCOC(=O)C1Cc2cc(C(C)=O)c(C(C)=O)cc2[C@H]2CCCN12
InChIInChI=1S/C18H21NO4/c1-10(20)13-7-12-8-17(18(22)23-3)19-6-4-5-16(19)15(12)9-14(13)11(2)21/h7,9,16-17H,4-6,8H2,1-3H3/t16-,17?/m1/s1
InChIKeyRBCDEAJPYLXULO-TZHYSIJRSA-N
MW315.37 g/mol
LogP2.33
Rot. Bonds3

About methyl (10bR)-8,9-diacetyl-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline-5-carboxylate

methyl (10bR)-8,9-diacetyl-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline-5-carboxylate (PubChem CID 135079772) has the molecular formula C18H21NO4 and a molecular weight of 315.37 g/mol. Its IUPAC name is methyl (10bR)-8,9-diacetyl-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline-5-carboxylate.

Molecular Properties

Compound Namemethyl (10bR)-8,9-diacetyl-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline-5-carboxylate
PubChem CID135079772
Molecular FormulaC18H21NO4
Molecular Weight315.37 g/mol
Exact Mass315.15
IUPAC Namemethyl (10bR)-8,9-diacetyl-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline-5-carboxylate
SMILESCOC(=O)C1Cc2cc(C(C)=O)c(C(C)=O)cc2[C@H]2CCCN12
InChIInChI=1S/C18H21NO4/c1-10(20)13-7-12-8-17(18(22)23-3)19-6-4-5-16(19)15(12)9-14(13)11(2)21/h7,9,16-17H,4-6,8H2,1-3H3/t16-,17?/m1/s1
InChIKeyRBCDEAJPYLXULO-TZHYSIJRSA-N
XLogP2.33
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl (10bR)-8,9-diacetyl-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (10bR)-8,9-diacetyl-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline-5-carboxylate?
The IUPAC name of methyl (10bR)-8,9-diacetyl-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline-5-carboxylate (CID 135079772) is methyl (10bR)-8,9-diacetyl-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline-5-carboxylate.
What is the SMILES notation for methyl (10bR)-8,9-diacetyl-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline-5-carboxylate?
The canonical SMILES for methyl (10bR)-8,9-diacetyl-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline-5-carboxylate is COC(=O)C1Cc2cc(C(C)=O)c(C(C)=O)cc2[C@H]2CCCN12.
What is the InChIKey of methyl (10bR)-8,9-diacetyl-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline-5-carboxylate?
The InChIKey is RBCDEAJPYLXULO-TZHYSIJRSA-N. The full InChI is InChI=1S/C18H21NO4/c1-10(20)13-7-12-8-17(18(22)23-3)19-6-4-5-16(19)15(12)9-14(13)11(2)21/h7,9,16-17H,4-6,8H2,1-3H3/t16-,17?/m1/s1.
What are the key properties of methyl (10bR)-8,9-diacetyl-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline-5-carboxylate?
methyl (10bR)-8,9-diacetyl-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline-5-carboxylate has a molecular weight of 315.37 g/mol, XLogP of 2.33, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (10bR)-8,9-diacetyl-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline-5-carboxylate is sourced from PubChem (CID 135079772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).