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

C13H21NO4 — CID 91301004

IUPACmethyl (1S,4R)-1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-ene-1-carboxylate
SMILESCOC(=O)[C@]1(C)C=C[C@H](NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H21NO4/c1-12(2,3)18-11(16)14-9-6-7-13(4,8-9)10(15)17-5/h6-7,9H,8H2,1-5H3,(H,14,16)/t9-,13+/m0/s1
InChIKeyUTIZYIWMNJTVET-TVQRCGJNSA-N
MW255.31 g/mol
LogP2.02
Rot. Bonds2

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

methyl (1S,4R)-1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-ene-1-carboxylate (PubChem CID 91301004) has the molecular formula C13H21NO4 and a molecular weight of 255.31 g/mol. Its IUPAC name is methyl (1S,4R)-1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,4R)-1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-ene-1-carboxylate
PubChem CID91301004
Molecular FormulaC13H21NO4
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Namemethyl (1S,4R)-1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-ene-1-carboxylate
SMILESCOC(=O)[C@]1(C)C=C[C@H](NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H21NO4/c1-12(2,3)18-11(16)14-9-6-7-13(4,8-9)10(15)17-5/h6-7,9H,8H2,1-5H3,(H,14,16)/t9-,13+/m0/s1
InChIKeyUTIZYIWMNJTVET-TVQRCGJNSA-N
XLogP2.02
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
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 methyl (1S,4R)-1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-ene-1-carboxylate?
The IUPAC name of methyl (1S,4R)-1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-ene-1-carboxylate (CID 91301004) is methyl (1S,4R)-1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-ene-1-carboxylate.
What is the SMILES notation for methyl (1S,4R)-1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-ene-1-carboxylate?
The canonical SMILES for methyl (1S,4R)-1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-ene-1-carboxylate is COC(=O)[C@]1(C)C=C[C@H](NC(=O)OC(C)(C)C)C1.
What is the InChIKey of methyl (1S,4R)-1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-ene-1-carboxylate?
The InChIKey is UTIZYIWMNJTVET-TVQRCGJNSA-N. The full InChI is InChI=1S/C13H21NO4/c1-12(2,3)18-11(16)14-9-6-7-13(4,8-9)10(15)17-5/h6-7,9H,8H2,1-5H3,(H,14,16)/t9-,13+/m0/s1.
What are the key properties of methyl (1S,4R)-1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-ene-1-carboxylate?
methyl (1S,4R)-1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-ene-1-carboxylate has a molecular weight of 255.31 g/mol, XLogP of 2.02, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,4R)-1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-ene-1-carboxylate is sourced from PubChem (CID 91301004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).