methyl (3S,3aS,9bR)-1-methyl-3-phenyl-2,3,4,9b-tetrahydrochromeno[4,3-b]pyrrole-3a-carboxylate

C20H21NO3 — CID 101459715

IUPACmethyl (3S,3aS,9bR)-1-methyl-3-phenyl-2,3,4,9b-tetrahydrochromeno[4,3-b]pyrrole-3a-carboxylate
SMILESCOC(=O)[C@]12COc3ccccc3[C@H]1N(C)C[C@H]2c1ccccc1
InChIInChI=1S/C20H21NO3/c1-21-12-16(14-8-4-3-5-9-14)20(19(22)23-2)13-24-17-11-7-6-10-15(17)18(20)21/h3-11,16,18H,12-13H2,1-2H3/t16-,18+,20-/m0/s1
InChIKeyKGRHLLNRVQEGEC-HQRMLTQVSA-N
MW323.39 g/mol
LogP3.01
Rot. Bonds2

About methyl (3S,3aS,9bR)-1-methyl-3-phenyl-2,3,4,9b-tetrahydrochromeno[4,3-b]pyrrole-3a-carboxylate

methyl (3S,3aS,9bR)-1-methyl-3-phenyl-2,3,4,9b-tetrahydrochromeno[4,3-b]pyrrole-3a-carboxylate (PubChem CID 101459715) has the molecular formula C20H21NO3 and a molecular weight of 323.39 g/mol. Its IUPAC name is methyl (3S,3aS,9bR)-1-methyl-3-phenyl-2,3,4,9b-tetrahydrochromeno[4,3-b]pyrrole-3a-carboxylate.

Molecular Properties

Compound Namemethyl (3S,3aS,9bR)-1-methyl-3-phenyl-2,3,4,9b-tetrahydrochromeno[4,3-b]pyrrole-3a-carboxylate
PubChem CID101459715
Molecular FormulaC20H21NO3
Molecular Weight323.39 g/mol
Exact Mass323.15
IUPAC Namemethyl (3S,3aS,9bR)-1-methyl-3-phenyl-2,3,4,9b-tetrahydrochromeno[4,3-b]pyrrole-3a-carboxylate
SMILESCOC(=O)[C@]12COc3ccccc3[C@H]1N(C)C[C@H]2c1ccccc1
InChIInChI=1S/C20H21NO3/c1-21-12-16(14-8-4-3-5-9-14)20(19(22)23-2)13-24-17-11-7-6-10-15(17)18(20)21/h3-11,16,18H,12-13H2,1-2H3/t16-,18+,20-/m0/s1
InChIKeyKGRHLLNRVQEGEC-HQRMLTQVSA-N
XLogP3.01
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 139078567
methyl (6aS,7S,12bS)-12-oxo-7-phenyl-6,7,9,10,11,12b-hexahydrochromeno[3,4-c]chromene-6a-carboxylate
CID 102422377
dimethyl (2R,4R)-4-benzyl-1-methyl-2-phenylpyrrolidine-3,3-dicarboxylate
CID 101363936
methyl (2R)-1-bromo-2-phenylcyclopropane-1-carboxylate
CID 102133366
methyl (3S,3aR,9bS)-8-bromo-3-[(2S,3S)-1-(4-methoxyphenyl)-4-oxo-3-phenoxyazetidin-2-yl]-1-methyl-2,3,4,9b-tetrahydrochromeno[4,3-b]pyrrole-3a-carboxylate
CID 135023359
methyl (1S,9S,10S)-4,6-dimethyl-9-(4-methylphenyl)-3,5-dioxo-8,12-dioxa-4,6-diazatetracyclo[8.8.0.02,7.013,18]octadeca-2(7),13,15,17-tetraene-10-carboxylate
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trans-methyl (1S,2R)-2-phenyl-1-trimethylsilylcyclopropane-1-carboxylate
CID 44612781
methyl (4R,5R)-5-phenyltetracyclo[6.4.0.02,4.03,7]dodeca-1(12),8,10-triene-4-carboxylate
CID 102515751
(3S,3aR,9bS)-8-bromo-1-methyl-3-phenyl-2,3,4,9b-tetrahydrochromeno[4,3-b]pyrrole-3a-carbonitrile
CID 101461661
(3aR,9bR)-2-(3-methoxypropanoyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid
CID 72890794
methyl (2R,3S)-3-(benzenesulfonyl)-4-benzyl-1-methyl-2-phenylpyrrolidine-3-carboxylate
CID 135001336
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CID 101363941

Frequently Asked Questions

What is the IUPAC name of methyl (3S,3aS,9bR)-1-methyl-3-phenyl-2,3,4,9b-tetrahydrochromeno[4,3-b]pyrrole-3a-carboxylate?
The IUPAC name of methyl (3S,3aS,9bR)-1-methyl-3-phenyl-2,3,4,9b-tetrahydrochromeno[4,3-b]pyrrole-3a-carboxylate (CID 101459715) is methyl (3S,3aS,9bR)-1-methyl-3-phenyl-2,3,4,9b-tetrahydrochromeno[4,3-b]pyrrole-3a-carboxylate.
What is the SMILES notation for methyl (3S,3aS,9bR)-1-methyl-3-phenyl-2,3,4,9b-tetrahydrochromeno[4,3-b]pyrrole-3a-carboxylate?
The canonical SMILES for methyl (3S,3aS,9bR)-1-methyl-3-phenyl-2,3,4,9b-tetrahydrochromeno[4,3-b]pyrrole-3a-carboxylate is COC(=O)[C@]12COc3ccccc3[C@H]1N(C)C[C@H]2c1ccccc1.
What is the InChIKey of methyl (3S,3aS,9bR)-1-methyl-3-phenyl-2,3,4,9b-tetrahydrochromeno[4,3-b]pyrrole-3a-carboxylate?
The InChIKey is KGRHLLNRVQEGEC-HQRMLTQVSA-N. The full InChI is InChI=1S/C20H21NO3/c1-21-12-16(14-8-4-3-5-9-14)20(19(22)23-2)13-24-17-11-7-6-10-15(17)18(20)21/h3-11,16,18H,12-13H2,1-2H3/t16-,18+,20-/m0/s1.
What are the key properties of methyl (3S,3aS,9bR)-1-methyl-3-phenyl-2,3,4,9b-tetrahydrochromeno[4,3-b]pyrrole-3a-carboxylate?
methyl (3S,3aS,9bR)-1-methyl-3-phenyl-2,3,4,9b-tetrahydrochromeno[4,3-b]pyrrole-3a-carboxylate has a molecular weight of 323.39 g/mol, XLogP of 3.01, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,3aS,9bR)-1-methyl-3-phenyl-2,3,4,9b-tetrahydrochromeno[4,3-b]pyrrole-3a-carboxylate is sourced from PubChem (CID 101459715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).