methyl (3S,9bR)-5-oxo-9b-prop-2-enyl-2,3-dihydro-1H-pyrrolo[2,1-a]isoindole-3-carboxylate

C16H17NO3 — CID 10492334

IUPACmethyl (3S,9bR)-5-oxo-9b-prop-2-enyl-2,3-dihydro-1H-pyrrolo[2,1-a]isoindole-3-carboxylate
SMILESC=CC[C@@]12CC[C@@H](C(=O)OC)N1C(=O)c1ccccc12
InChIInChI=1S/C16H17NO3/c1-3-9-16-10-8-13(15(19)20-2)17(16)14(18)11-6-4-5-7-12(11)16/h3-7,13H,1,8-10H2,2H3/t13-,16-/m0/s1
InChIKeyNHXPWMVQATYSMS-BBRMVZONSA-N
MW271.32 g/mol
LogP2.25
Rot. Bonds3

About methyl (3S,9bR)-5-oxo-9b-prop-2-enyl-2,3-dihydro-1H-pyrrolo[2,1-a]isoindole-3-carboxylate

methyl (3S,9bR)-5-oxo-9b-prop-2-enyl-2,3-dihydro-1H-pyrrolo[2,1-a]isoindole-3-carboxylate (PubChem CID 10492334) has the molecular formula C16H17NO3 and a molecular weight of 271.32 g/mol. Its IUPAC name is methyl (3S,9bR)-5-oxo-9b-prop-2-enyl-2,3-dihydro-1H-pyrrolo[2,1-a]isoindole-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S,9bR)-5-oxo-9b-prop-2-enyl-2,3-dihydro-1H-pyrrolo[2,1-a]isoindole-3-carboxylate
PubChem CID10492334
Molecular FormulaC16H17NO3
Molecular Weight271.32 g/mol
Exact Mass271.12
IUPAC Namemethyl (3S,9bR)-5-oxo-9b-prop-2-enyl-2,3-dihydro-1H-pyrrolo[2,1-a]isoindole-3-carboxylate
SMILESC=CC[C@@]12CC[C@@H](C(=O)OC)N1C(=O)c1ccccc12
InChIInChI=1S/C16H17NO3/c1-3-9-16-10-8-13(15(19)20-2)17(16)14(18)11-6-4-5-7-12(11)16/h3-7,13H,1,8-10H2,2H3/t13-,16-/m0/s1
InChIKeyNHXPWMVQATYSMS-BBRMVZONSA-N
XLogP2.25
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

methyl (4R)-10b-hydroxy-6-oxo-3,4-dihydro-1H-[1,4]thiazino[3,4-a]isoindole-4-carboxylate
CID 102462719
methyl (3S,9bR)-9b-hydroxy-2,2-dimethyl-5-oxo-1,3-dihydropyrrolo[2,1-a]isoindole-3-carboxylate
CID 15147421
methyl (2S)-4-oxo-1-(9-phenylfluoren-9-yl)pyrrolidine-2-carboxylate
CID 11811064
dimethyl (2S,3R,4S)-4-methyl-4-prop-2-enyl-2,3-dihydro-1H-naphthalene-2,3-dicarboxylate
CID 10733140
methyl (2S)-4-(2-aminoethyl)-1-(9-phenylfluoren-9-yl)pyrrolidine-2-carboxylate
CID 21341463
1-O-benzyl 2-O-methyl (2S,5R)-5-prop-2-enylpyrrolidine-1,2-dicarboxylate
CID 25192365
ethyl (3S,9bR)-9b-methyl-5-oxo-2,3-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxylate
CID 7084654
methyl (2S,5R)-5-[dimethyl(phenyl)silyl]-1-[(2S)-2-(1,3-dioxoisoindol-2-yl)pent-4-enoyl]pyrrolidine-2-carboxylate
CID 134969894
4-O-tert-butyl 3-O-(9H-fluoren-9-ylmethyl) 2-O-methyl (2S,3aR,8bR)-8b-(2-methylbut-3-en-2-yl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-2,3,4-tricarboxylate
CID 138453445
tert-butyl (3S,6S,8aR)-6-(benzylamino)-5-oxo-6-prop-2-enyl-1,2,3,7,8,8a-hexahydroindolizine-3-carboxylate
CID 134970466
methyl (5S)-7-oxo-4,5-dihydro-3H-[1,4]thiazepino[3,4-a]isoindole-5-carboxylate
CID 95988684
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CID 10341495

Frequently Asked Questions

What is the IUPAC name of methyl (3S,9bR)-5-oxo-9b-prop-2-enyl-2,3-dihydro-1H-pyrrolo[2,1-a]isoindole-3-carboxylate?
The IUPAC name of methyl (3S,9bR)-5-oxo-9b-prop-2-enyl-2,3-dihydro-1H-pyrrolo[2,1-a]isoindole-3-carboxylate (CID 10492334) is methyl (3S,9bR)-5-oxo-9b-prop-2-enyl-2,3-dihydro-1H-pyrrolo[2,1-a]isoindole-3-carboxylate.
What is the SMILES notation for methyl (3S,9bR)-5-oxo-9b-prop-2-enyl-2,3-dihydro-1H-pyrrolo[2,1-a]isoindole-3-carboxylate?
The canonical SMILES for methyl (3S,9bR)-5-oxo-9b-prop-2-enyl-2,3-dihydro-1H-pyrrolo[2,1-a]isoindole-3-carboxylate is C=CC[C@@]12CC[C@@H](C(=O)OC)N1C(=O)c1ccccc12.
What is the InChIKey of methyl (3S,9bR)-5-oxo-9b-prop-2-enyl-2,3-dihydro-1H-pyrrolo[2,1-a]isoindole-3-carboxylate?
The InChIKey is NHXPWMVQATYSMS-BBRMVZONSA-N. The full InChI is InChI=1S/C16H17NO3/c1-3-9-16-10-8-13(15(19)20-2)17(16)14(18)11-6-4-5-7-12(11)16/h3-7,13H,1,8-10H2,2H3/t13-,16-/m0/s1.
What are the key properties of methyl (3S,9bR)-5-oxo-9b-prop-2-enyl-2,3-dihydro-1H-pyrrolo[2,1-a]isoindole-3-carboxylate?
methyl (3S,9bR)-5-oxo-9b-prop-2-enyl-2,3-dihydro-1H-pyrrolo[2,1-a]isoindole-3-carboxylate has a molecular weight of 271.32 g/mol, XLogP of 2.25, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,9bR)-5-oxo-9b-prop-2-enyl-2,3-dihydro-1H-pyrrolo[2,1-a]isoindole-3-carboxylate is sourced from PubChem (CID 10492334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).