methyl 1-[[2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetyl]amino]cyclohexane-1-carboxylate

C18H24N2O5 — CID 98354753

IUPACmethyl 1-[[2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetyl]amino]cyclohexane-1-carboxylate
SMILESCOC(=O)C1(NC(=O)CN2C(=O)[C@H]3CC=CC[C@@H]3C2=O)CCCCC1
InChIInChI=1S/C18H24N2O5/c1-25-17(24)18(9-5-2-6-10-18)19-14(21)11-20-15(22)12-7-3-4-8-13(12)16(20)23/h3-4,12-13H,2,5-11H2,1H3,(H,19,21)/t12-,13-/m0/s1
InChIKeyMQWWEUIPNWZRTN-STQMWFEESA-N
MW348.40 g/mol
LogP0.93
Rot. Bonds4

About methyl 1-[[2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetyl]amino]cyclohexane-1-carboxylate

methyl 1-[[2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetyl]amino]cyclohexane-1-carboxylate (PubChem CID 98354753) has the molecular formula C18H24N2O5 and a molecular weight of 348.40 g/mol. Its IUPAC name is methyl 1-[[2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetyl]amino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetyl]amino]cyclohexane-1-carboxylate
PubChem CID98354753
Molecular FormulaC18H24N2O5
Molecular Weight348.40 g/mol
Exact Mass348.17
IUPAC Namemethyl 1-[[2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetyl]amino]cyclohexane-1-carboxylate
SMILESCOC(=O)C1(NC(=O)CN2C(=O)[C@H]3CC=CC[C@@H]3C2=O)CCCCC1
InChIInChI=1S/C18H24N2O5/c1-25-17(24)18(9-5-2-6-10-18)19-14(21)11-20-15(22)12-7-3-4-8-13(12)16(20)23/h3-4,12-13H,2,5-11H2,1H3,(H,19,21)/t12-,13-/m0/s1
InChIKeyMQWWEUIPNWZRTN-STQMWFEESA-N
XLogP0.93
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[[2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetyl]amino]cyclohexane-1-carboxylate?
The IUPAC name of methyl 1-[[2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetyl]amino]cyclohexane-1-carboxylate (CID 98354753) is methyl 1-[[2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetyl]amino]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 1-[[2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetyl]amino]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 1-[[2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetyl]amino]cyclohexane-1-carboxylate is COC(=O)C1(NC(=O)CN2C(=O)[C@H]3CC=CC[C@@H]3C2=O)CCCCC1.
What is the InChIKey of methyl 1-[[2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetyl]amino]cyclohexane-1-carboxylate?
The InChIKey is MQWWEUIPNWZRTN-STQMWFEESA-N. The full InChI is InChI=1S/C18H24N2O5/c1-25-17(24)18(9-5-2-6-10-18)19-14(21)11-20-15(22)12-7-3-4-8-13(12)16(20)23/h3-4,12-13H,2,5-11H2,1H3,(H,19,21)/t12-,13-/m0/s1.
What are the key properties of methyl 1-[[2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetyl]amino]cyclohexane-1-carboxylate?
methyl 1-[[2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetyl]amino]cyclohexane-1-carboxylate has a molecular weight of 348.40 g/mol, XLogP of 0.93, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetyl]amino]cyclohexane-1-carboxylate is sourced from PubChem (CID 98354753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).