methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentene-1-carboxylate

C12H19NO4 — CID 70126405

IUPACmethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentene-1-carboxylate
SMILESCOC(=O)C1=CCC(NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C12H19NO4/c1-12(2,3)17-11(15)13-9-6-5-8(7-9)10(14)16-4/h5,9H,6-7H2,1-4H3,(H,13,15)
InChIKeyBPVUUOLKMLXVJR-UHFFFAOYSA-N
MW241.29 g/mol
LogP1.77
Rot. Bonds2

About methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentene-1-carboxylate

methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentene-1-carboxylate (PubChem CID 70126405) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentene-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentene-1-carboxylate
PubChem CID70126405
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Namemethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentene-1-carboxylate
SMILESCOC(=O)C1=CCC(NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C12H19NO4/c1-12(2,3)17-11(15)13-9-6-5-8(7-9)10(14)16-4/h5,9H,6-7H2,1-4H3,(H,13,15)
InChIKeyBPVUUOLKMLXVJR-UHFFFAOYSA-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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentene-1-carboxylate?
The IUPAC name of methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentene-1-carboxylate (CID 70126405) is methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentene-1-carboxylate.
What is the SMILES notation for methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentene-1-carboxylate?
The canonical SMILES for methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentene-1-carboxylate is COC(=O)C1=CCC(NC(=O)OC(C)(C)C)C1.
What is the InChIKey of methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentene-1-carboxylate?
The InChIKey is BPVUUOLKMLXVJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO4/c1-12(2,3)17-11(15)13-9-6-5-8(7-9)10(14)16-4/h5,9H,6-7H2,1-4H3,(H,13,15).
What are the key properties of methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentene-1-carboxylate?
methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentene-1-carboxylate 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 methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentene-1-carboxylate is sourced from PubChem (CID 70126405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).