ethyl (1S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-ene-1-carboxylate

C13H21NO4 — CID 57006421

IUPACethyl (1S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-ene-1-carboxylate
SMILESCCOC(=O)[C@@H]1C=C[C@H](NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H21NO4/c1-5-17-11(15)9-6-7-10(8-9)14-12(16)18-13(2,3)4/h6-7,9-10H,5,8H2,1-4H3,(H,14,16)/t9-,10+/m1/s1
InChIKeyXAQKSXLQWWIXNN-ZJUUUORDSA-N
MW255.31 g/mol
LogP2.02
Rot. Bonds3

About ethyl (1S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-ene-1-carboxylate

ethyl (1S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-ene-1-carboxylate (PubChem CID 57006421) has the molecular formula C13H21NO4 and a molecular weight of 255.31 g/mol. Its IUPAC name is ethyl (1S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-ene-1-carboxylate
PubChem CID57006421
Molecular FormulaC13H21NO4
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Nameethyl (1S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-ene-1-carboxylate
SMILESCCOC(=O)[C@@H]1C=C[C@H](NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H21NO4/c1-5-17-11(15)9-6-7-10(8-9)14-12(16)18-13(2,3)4/h6-7,9-10H,5,8H2,1-4H3,(H,14,16)/t9-,10+/m1/s1
InChIKeyXAQKSXLQWWIXNN-ZJUUUORDSA-N
XLogP2.02
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 52.02
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 ethyl (1S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-ene-1-carboxylate?
The IUPAC name of ethyl (1S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-ene-1-carboxylate (CID 57006421) is ethyl (1S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-ene-1-carboxylate.
What is the SMILES notation for ethyl (1S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-ene-1-carboxylate?
The canonical SMILES for ethyl (1S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-ene-1-carboxylate is CCOC(=O)[C@@H]1C=C[C@H](NC(=O)OC(C)(C)C)C1.
What is the InChIKey of ethyl (1S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-ene-1-carboxylate?
The InChIKey is XAQKSXLQWWIXNN-ZJUUUORDSA-N. The full InChI is InChI=1S/C13H21NO4/c1-5-17-11(15)9-6-7-10(8-9)14-12(16)18-13(2,3)4/h6-7,9-10H,5,8H2,1-4H3,(H,14,16)/t9-,10+/m1/s1.
What are the key properties of ethyl (1S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-ene-1-carboxylate?
ethyl (1S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-ene-1-carboxylate has a molecular weight of 255.31 g/mol, XLogP of 2.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-ene-1-carboxylate is sourced from PubChem (CID 57006421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).