[(1S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-en-1-yl] acetate

C12H19NO4 — CID 10776473

IUPAC[(1S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-en-1-yl] acetate
SMILESCC(=O)O[C@@H]1C=C[C@H](NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C12H19NO4/c1-8(14)16-10-6-5-9(7-10)13-11(15)17-12(2,3)4/h5-6,9-10H,7H2,1-4H3,(H,13,15)/t9-,10+/m0/s1
InChIKeyKSRJRUTXLAQMEK-VHSXEESVSA-N
MW241.29 g/mol
LogP1.77
Rot. Bonds2

About [(1S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-en-1-yl] acetate

[(1S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-en-1-yl] acetate (PubChem CID 10776473) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is [(1S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-en-1-yl] acetate.

Molecular Properties

Compound Name[(1S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-en-1-yl] acetate
PubChem CID10776473
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Name[(1S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-en-1-yl] acetate
SMILESCC(=O)O[C@@H]1C=C[C@H](NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C12H19NO4/c1-8(14)16-10-6-5-9(7-10)13-11(15)17-12(2,3)4/h5-6,9-10H,7H2,1-4H3,(H,13,15)/t9-,10+/m0/s1
InChIKeyKSRJRUTXLAQMEK-VHSXEESVSA-N
XLogP1.77
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 [(1S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-en-1-yl] acetate?
The IUPAC name of [(1S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-en-1-yl] acetate (CID 10776473) is [(1S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-en-1-yl] acetate.
What is the SMILES notation for [(1S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-en-1-yl] acetate?
The canonical SMILES for [(1S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-en-1-yl] acetate is CC(=O)O[C@@H]1C=C[C@H](NC(=O)OC(C)(C)C)C1.
What is the InChIKey of [(1S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-en-1-yl] acetate?
The InChIKey is KSRJRUTXLAQMEK-VHSXEESVSA-N. The full InChI is InChI=1S/C12H19NO4/c1-8(14)16-10-6-5-9(7-10)13-11(15)17-12(2,3)4/h5-6,9-10H,7H2,1-4H3,(H,13,15)/t9-,10+/m0/s1.
What are the key properties of [(1S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-en-1-yl] acetate?
[(1S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-en-1-yl] acetate has a molecular weight of 241.29 g/mol, XLogP of 1.77, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-en-1-yl] acetate is sourced from PubChem (CID 10776473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).