ethyl 3-butoxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylate

C16H29NO5 — CID 67963405

IUPACethyl 3-butoxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylate
SMILESCCCCOC1CC(NC(=O)OC(C)(C)C)(C(=O)OCC)C1
InChIInChI=1S/C16H29NO5/c1-6-8-9-21-12-10-16(11-12,13(18)20-7-2)17-14(19)22-15(3,4)5/h12H,6-11H2,1-5H3,(H,17,19)
InChIKeyOGERADCJUWEWRV-UHFFFAOYSA-N
MW315.41 g/mol
LogP2.79
Rot. Bonds7

About ethyl 3-butoxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylate

ethyl 3-butoxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylate (PubChem CID 67963405) has the molecular formula C16H29NO5 and a molecular weight of 315.41 g/mol. Its IUPAC name is ethyl 3-butoxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-butoxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylate
PubChem CID67963405
Molecular FormulaC16H29NO5
Molecular Weight315.41 g/mol
Exact Mass315.20
IUPAC Nameethyl 3-butoxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylate
SMILESCCCCOC1CC(NC(=O)OC(C)(C)C)(C(=O)OCC)C1
InChIInChI=1S/C16H29NO5/c1-6-8-9-21-12-10-16(11-12,13(18)20-7-2)17-14(19)22-15(3,4)5/h12H,6-11H2,1-5H3,(H,17,19)
InChIKeyOGERADCJUWEWRV-UHFFFAOYSA-N
XLogP2.79
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.41
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-butoxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylate?
The IUPAC name of ethyl 3-butoxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylate (CID 67963405) is ethyl 3-butoxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylate.
What is the SMILES notation for ethyl 3-butoxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylate?
The canonical SMILES for ethyl 3-butoxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylate is CCCCOC1CC(NC(=O)OC(C)(C)C)(C(=O)OCC)C1.
What is the InChIKey of ethyl 3-butoxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylate?
The InChIKey is OGERADCJUWEWRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO5/c1-6-8-9-21-12-10-16(11-12,13(18)20-7-2)17-14(19)22-15(3,4)5/h12H,6-11H2,1-5H3,(H,17,19).
What are the key properties of ethyl 3-butoxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylate?
ethyl 3-butoxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylate has a molecular weight of 315.41 g/mol, XLogP of 2.79, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-butoxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylate is sourced from PubChem (CID 67963405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).