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

C12H19NO5 — CID 25188287

IUPAC[(1S,4R)-4-[hydroxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopent-2-en-1-yl] acetate
SMILESCC(=O)O[C@@H]1C=C[C@H](N(O)C(=O)OC(C)(C)C)C1
InChIInChI=1S/C12H19NO5/c1-8(14)17-10-6-5-9(7-10)13(16)11(15)18-12(2,3)4/h5-6,9-10,16H,7H2,1-4H3/t9-,10+/m0/s1
InChIKeyNYYZWLDQYPQMRW-VHSXEESVSA-N
MW257.29 g/mol
LogP1.87
Rot. Bonds2

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

[(1S,4R)-4-[hydroxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopent-2-en-1-yl] acetate (PubChem CID 25188287) has the molecular formula C12H19NO5 and a molecular weight of 257.29 g/mol. Its IUPAC name is [(1S,4R)-4-[hydroxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopent-2-en-1-yl] acetate.

Molecular Properties

Compound Name[(1S,4R)-4-[hydroxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopent-2-en-1-yl] acetate
PubChem CID25188287
Molecular FormulaC12H19NO5
Molecular Weight257.29 g/mol
Exact Mass257.13
IUPAC Name[(1S,4R)-4-[hydroxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopent-2-en-1-yl] acetate
SMILESCC(=O)O[C@@H]1C=C[C@H](N(O)C(=O)OC(C)(C)C)C1
InChIInChI=1S/C12H19NO5/c1-8(14)17-10-6-5-9(7-10)13(16)11(15)18-12(2,3)4/h5-6,9-10,16H,7H2,1-4H3/t9-,10+/m0/s1
InChIKeyNYYZWLDQYPQMRW-VHSXEESVSA-N
XLogP1.87
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1S,4R)-4-[hydroxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopent-2-en-1-yl] acetate?
The IUPAC name of [(1S,4R)-4-[hydroxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopent-2-en-1-yl] acetate (CID 25188287) is [(1S,4R)-4-[hydroxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopent-2-en-1-yl] acetate.
What is the SMILES notation for [(1S,4R)-4-[hydroxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopent-2-en-1-yl] acetate?
The canonical SMILES for [(1S,4R)-4-[hydroxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopent-2-en-1-yl] acetate is CC(=O)O[C@@H]1C=C[C@H](N(O)C(=O)OC(C)(C)C)C1.
What is the InChIKey of [(1S,4R)-4-[hydroxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopent-2-en-1-yl] acetate?
The InChIKey is NYYZWLDQYPQMRW-VHSXEESVSA-N. The full InChI is InChI=1S/C12H19NO5/c1-8(14)17-10-6-5-9(7-10)13(16)11(15)18-12(2,3)4/h5-6,9-10,16H,7H2,1-4H3/t9-,10+/m0/s1.
What are the key properties of [(1S,4R)-4-[hydroxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopent-2-en-1-yl] acetate?
[(1S,4R)-4-[hydroxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopent-2-en-1-yl] acetate has a molecular weight of 257.29 g/mol, XLogP of 1.87, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4R)-4-[hydroxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopent-2-en-1-yl] acetate is sourced from PubChem (CID 25188287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).