1-O-methyl 3-O-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-en-1-yl] propanedioate

C14H21NO6 — CID 75084301

IUPAC1-O-methyl 3-O-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-en-1-yl] propanedioate
SMILESCOC(=O)CC(=O)OC1C=CC(NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C14H21NO6/c1-14(2,3)21-13(18)15-9-5-6-10(7-9)20-12(17)8-11(16)19-4/h5-6,9-10H,7-8H2,1-4H3,(H,15,18)
InChIKeyNQLDLHAGFBEZDI-UHFFFAOYSA-N
MW299.32 g/mol
LogP1.31
Rot. Bonds4

About 1-O-methyl 3-O-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-en-1-yl] propanedioate

1-O-methyl 3-O-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-en-1-yl] propanedioate (PubChem CID 75084301) has the molecular formula C14H21NO6 and a molecular weight of 299.32 g/mol. Its IUPAC name is 1-O-methyl 3-O-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-en-1-yl] propanedioate.

Molecular Properties

Compound Name1-O-methyl 3-O-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-en-1-yl] propanedioate
PubChem CID75084301
Molecular FormulaC14H21NO6
Molecular Weight299.32 g/mol
Exact Mass299.14
IUPAC Name1-O-methyl 3-O-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-en-1-yl] propanedioate
SMILESCOC(=O)CC(=O)OC1C=CC(NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C14H21NO6/c1-14(2,3)21-13(18)15-9-5-6-10(7-9)20-12(17)8-11(16)19-4/h5-6,9-10H,7-8H2,1-4H3,(H,15,18)
InChIKeyNQLDLHAGFBEZDI-UHFFFAOYSA-N
XLogP1.31
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.32
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-methyl 3-O-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-en-1-yl] propanedioate?
The IUPAC name of 1-O-methyl 3-O-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-en-1-yl] propanedioate (CID 75084301) is 1-O-methyl 3-O-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-en-1-yl] propanedioate.
What is the SMILES notation for 1-O-methyl 3-O-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-en-1-yl] propanedioate?
The canonical SMILES for 1-O-methyl 3-O-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-en-1-yl] propanedioate is COC(=O)CC(=O)OC1C=CC(NC(=O)OC(C)(C)C)C1.
What is the InChIKey of 1-O-methyl 3-O-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-en-1-yl] propanedioate?
The InChIKey is NQLDLHAGFBEZDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO6/c1-14(2,3)21-13(18)15-9-5-6-10(7-9)20-12(17)8-11(16)19-4/h5-6,9-10H,7-8H2,1-4H3,(H,15,18).
What are the key properties of 1-O-methyl 3-O-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-en-1-yl] propanedioate?
1-O-methyl 3-O-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-en-1-yl] propanedioate has a molecular weight of 299.32 g/mol, XLogP of 1.31, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-methyl 3-O-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-en-1-yl] propanedioate is sourced from PubChem (CID 75084301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).