methyl 1-[3,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]-4-hydroxypyrrolidine-2-carboxylate

C22H38N2O6 — CID 123895940

IUPACmethyl 1-[3,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]-4-hydroxypyrrolidine-2-carboxylate
SMILESC=CCCC(C)CC(C)C(NC(=O)OC(C)(C)C)C(=O)N1CC(O)CC1C(=O)OC
InChIInChI=1S/C22H38N2O6/c1-8-9-10-14(2)11-15(3)18(23-21(28)30-22(4,5)6)19(26)24-13-16(25)12-17(24)20(27)29-7/h8,14-18,25H,1,9-13H2,2-7H3,(H,23,28)
InChIKeyFQMGHQOYVOCYDJ-UHFFFAOYSA-N
MW426.55 g/mol
LogP2.64
Rot. Bonds9

About methyl 1-[3,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]-4-hydroxypyrrolidine-2-carboxylate

methyl 1-[3,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]-4-hydroxypyrrolidine-2-carboxylate (PubChem CID 123895940) has the molecular formula C22H38N2O6 and a molecular weight of 426.55 g/mol. Its IUPAC name is methyl 1-[3,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]-4-hydroxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[3,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]-4-hydroxypyrrolidine-2-carboxylate
PubChem CID123895940
Molecular FormulaC22H38N2O6
Molecular Weight426.55 g/mol
Exact Mass426.27
IUPAC Namemethyl 1-[3,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]-4-hydroxypyrrolidine-2-carboxylate
SMILESC=CCCC(C)CC(C)C(NC(=O)OC(C)(C)C)C(=O)N1CC(O)CC1C(=O)OC
InChIInChI=1S/C22H38N2O6/c1-8-9-10-14(2)11-15(3)18(23-21(28)30-22(4,5)6)19(26)24-13-16(25)12-17(24)20(27)29-7/h8,14-18,25H,1,9-13H2,2-7H3,(H,23,28)
InChIKeyFQMGHQOYVOCYDJ-UHFFFAOYSA-N
XLogP2.64
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.55
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[3,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]-4-hydroxypyrrolidine-2-carboxylate?
The IUPAC name of methyl 1-[3,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]-4-hydroxypyrrolidine-2-carboxylate (CID 123895940) is methyl 1-[3,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]-4-hydroxypyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 1-[3,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]-4-hydroxypyrrolidine-2-carboxylate?
The canonical SMILES for methyl 1-[3,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]-4-hydroxypyrrolidine-2-carboxylate is C=CCCC(C)CC(C)C(NC(=O)OC(C)(C)C)C(=O)N1CC(O)CC1C(=O)OC.
What is the InChIKey of methyl 1-[3,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]-4-hydroxypyrrolidine-2-carboxylate?
The InChIKey is FQMGHQOYVOCYDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N2O6/c1-8-9-10-14(2)11-15(3)18(23-21(28)30-22(4,5)6)19(26)24-13-16(25)12-17(24)20(27)29-7/h8,14-18,25H,1,9-13H2,2-7H3,(H,23,28).
What are the key properties of methyl 1-[3,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]-4-hydroxypyrrolidine-2-carboxylate?
methyl 1-[3,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]-4-hydroxypyrrolidine-2-carboxylate has a molecular weight of 426.55 g/mol, XLogP of 2.64, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[3,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]-4-hydroxypyrrolidine-2-carboxylate is sourced from PubChem (CID 123895940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).