methyl (2S)-1-[(3aS,4R,7aS)-2-methyl-6-(4-methylpent-3-enyl)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]-5-oxopyrrolidine-2-carboxylate

C21H28N2O5 — CID 102318563

IUPACmethyl (2S)-1-[(3aS,4R,7aS)-2-methyl-6-(4-methylpent-3-enyl)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]-5-oxopyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCC(=O)N1[C@@H]1C=C(CCC=C(C)C)C[C@@H]2C(=O)N(C)C(=O)[C@@H]21
InChIInChI=1S/C21H28N2O5/c1-12(2)6-5-7-13-10-14-18(20(26)22(3)19(14)25)16(11-13)23-15(21(27)28-4)8-9-17(23)24/h6,11,14-16,18H,5,7-10H2,1-4H3/t14-,15-,16+,18-/m0/s1
InChIKeyGBCIGZWDUPRFEG-CUSZFKRNSA-N
MW388.46 g/mol
LogP1.83
Rot. Bonds5

About methyl (2S)-1-[(3aS,4R,7aS)-2-methyl-6-(4-methylpent-3-enyl)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]-5-oxopyrrolidine-2-carboxylate

methyl (2S)-1-[(3aS,4R,7aS)-2-methyl-6-(4-methylpent-3-enyl)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]-5-oxopyrrolidine-2-carboxylate (PubChem CID 102318563) has the molecular formula C21H28N2O5 and a molecular weight of 388.46 g/mol. Its IUPAC name is methyl (2S)-1-[(3aS,4R,7aS)-2-methyl-6-(4-methylpent-3-enyl)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]-5-oxopyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-[(3aS,4R,7aS)-2-methyl-6-(4-methylpent-3-enyl)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]-5-oxopyrrolidine-2-carboxylate
PubChem CID102318563
Molecular FormulaC21H28N2O5
Molecular Weight388.46 g/mol
Exact Mass388.20
IUPAC Namemethyl (2S)-1-[(3aS,4R,7aS)-2-methyl-6-(4-methylpent-3-enyl)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]-5-oxopyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCC(=O)N1[C@@H]1C=C(CCC=C(C)C)C[C@@H]2C(=O)N(C)C(=O)[C@@H]21
InChIInChI=1S/C21H28N2O5/c1-12(2)6-5-7-13-10-14-18(20(26)22(3)19(14)25)16(11-13)23-15(21(27)28-4)8-9-17(23)24/h6,11,14-16,18H,5,7-10H2,1-4H3/t14-,15-,16+,18-/m0/s1
InChIKeyGBCIGZWDUPRFEG-CUSZFKRNSA-N
XLogP1.83
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (2S)-1-[(3aS,4R,7aS)-2-methyl-6-(4-methylpent-3-enyl)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]-5-oxopyrrolidine-2-carboxylate with MolForge

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Related Compounds

methyl 1-(hydroxymethyl)-5-oxopyrrolidine-2-carboxylate
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CID 161325290
methyl 4-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-methoxycyclohex-3-ene-1-carboxylate
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CID 59074453
CID 59074453
methyl 1-ethyl-5-oxopyrrolidine-2-carboxylate
CID 67459237
methyl 1-(chloromethyl)-5-oxopyrrolidine-2-carboxylate
CID 10583885
(4aS)-6-(4-methylpent-3-enyl)-3,4,4a,5,8,8a-hexahydro-2H-naphthalen-1-one
CID 118312408
methyl (2S,5S)-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 11240720
methyl 4-hydroxy-1-(3-methylbut-2-enyl)pyrrolidine-2-carboxylate
CID 112632759
methyl (2R)-1-[(E)-hex-1-enyl]-5-oxopyrrolidine-2-carboxylate
CID 11299088
acetaldehyde;(3R,4R)-3,4-dimethyl-1-(4-methylpent-3-enyl)cyclohexene
CID 142081315
methyl 1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-5-oxopyrrolidine-2-carboxylate
CID 153361350

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-[(3aS,4R,7aS)-2-methyl-6-(4-methylpent-3-enyl)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]-5-oxopyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-[(3aS,4R,7aS)-2-methyl-6-(4-methylpent-3-enyl)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]-5-oxopyrrolidine-2-carboxylate (CID 102318563) is methyl (2S)-1-[(3aS,4R,7aS)-2-methyl-6-(4-methylpent-3-enyl)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]-5-oxopyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-[(3aS,4R,7aS)-2-methyl-6-(4-methylpent-3-enyl)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]-5-oxopyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-[(3aS,4R,7aS)-2-methyl-6-(4-methylpent-3-enyl)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]-5-oxopyrrolidine-2-carboxylate is COC(=O)[C@@H]1CCC(=O)N1[C@@H]1C=C(CCC=C(C)C)C[C@@H]2C(=O)N(C)C(=O)[C@@H]21.
What is the InChIKey of methyl (2S)-1-[(3aS,4R,7aS)-2-methyl-6-(4-methylpent-3-enyl)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]-5-oxopyrrolidine-2-carboxylate?
The InChIKey is GBCIGZWDUPRFEG-CUSZFKRNSA-N. The full InChI is InChI=1S/C21H28N2O5/c1-12(2)6-5-7-13-10-14-18(20(26)22(3)19(14)25)16(11-13)23-15(21(27)28-4)8-9-17(23)24/h6,11,14-16,18H,5,7-10H2,1-4H3/t14-,15-,16+,18-/m0/s1.
What are the key properties of methyl (2S)-1-[(3aS,4R,7aS)-2-methyl-6-(4-methylpent-3-enyl)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]-5-oxopyrrolidine-2-carboxylate?
methyl (2S)-1-[(3aS,4R,7aS)-2-methyl-6-(4-methylpent-3-enyl)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]-5-oxopyrrolidine-2-carboxylate has a molecular weight of 388.46 g/mol, XLogP of 1.83, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-[(3aS,4R,7aS)-2-methyl-6-(4-methylpent-3-enyl)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]-5-oxopyrrolidine-2-carboxylate is sourced from PubChem (CID 102318563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).