[(1S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-en-1-yl] 3-oxobutanoate

C14H21NO5 — CID 51358814

IUPAC[(1S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-en-1-yl] 3-oxobutanoate
SMILESCC(=O)CC(=O)O[C@@H]1C=C[C@H](NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C14H21NO5/c1-9(16)7-12(17)19-11-6-5-10(8-11)15-13(18)20-14(2,3)4/h5-6,10-11H,7-8H2,1-4H3,(H,15,18)/t10-,11+/m0/s1
InChIKeyLBRBGBSYXYQRLR-WDEREUQCSA-N
MW283.32 g/mol
LogP1.73
Rot. Bonds4

About [(1S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-en-1-yl] 3-oxobutanoate

[(1S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-en-1-yl] 3-oxobutanoate (PubChem CID 51358814) has the molecular formula C14H21NO5 and a molecular weight of 283.32 g/mol. Its IUPAC name is [(1S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-en-1-yl] 3-oxobutanoate.

Molecular Properties

Compound Name[(1S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-en-1-yl] 3-oxobutanoate
PubChem CID51358814
Molecular FormulaC14H21NO5
Molecular Weight283.32 g/mol
Exact Mass283.14
IUPAC Name[(1S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-en-1-yl] 3-oxobutanoate
SMILESCC(=O)CC(=O)O[C@@H]1C=C[C@H](NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C14H21NO5/c1-9(16)7-12(17)19-11-6-5-10(8-11)15-13(18)20-14(2,3)4/h5-6,10-11H,7-8H2,1-4H3,(H,15,18)/t10-,11+/m0/s1
InChIKeyLBRBGBSYXYQRLR-WDEREUQCSA-N
XLogP1.73
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.32
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 [(1S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-en-1-yl] 3-oxobutanoate?
The IUPAC name of [(1S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-en-1-yl] 3-oxobutanoate (CID 51358814) is [(1S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-en-1-yl] 3-oxobutanoate.
What is the SMILES notation for [(1S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-en-1-yl] 3-oxobutanoate?
The canonical SMILES for [(1S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-en-1-yl] 3-oxobutanoate is CC(=O)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] 3-oxobutanoate?
The InChIKey is LBRBGBSYXYQRLR-WDEREUQCSA-N. The full InChI is InChI=1S/C14H21NO5/c1-9(16)7-12(17)19-11-6-5-10(8-11)15-13(18)20-14(2,3)4/h5-6,10-11H,7-8H2,1-4H3,(H,15,18)/t10-,11+/m0/s1.
What are the key properties of [(1S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-en-1-yl] 3-oxobutanoate?
[(1S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-en-1-yl] 3-oxobutanoate has a molecular weight of 283.32 g/mol, XLogP of 1.73, 4 rotatable bonds, 1 hydrogen bond donors, and 5 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] 3-oxobutanoate is sourced from PubChem (CID 51358814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).