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

C15H27NO5 — CID 71228217

IUPACmethyl 3-butoxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylate
SMILESCCCCOC1CC(NC(=O)OC(C)(C)C)(C(=O)OC)C1
InChIInChI=1S/C15H27NO5/c1-6-7-8-20-11-9-15(10-11,12(17)19-5)16-13(18)21-14(2,3)4/h11H,6-10H2,1-5H3,(H,16,18)
InChIKeyAQJYWAWBQRVEDO-UHFFFAOYSA-N
MW301.38 g/mol
LogP2.40
Rot. Bonds6

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

methyl 3-butoxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylate (PubChem CID 71228217) has the molecular formula C15H27NO5 and a molecular weight of 301.38 g/mol. Its IUPAC name is methyl 3-butoxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-butoxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylate
PubChem CID71228217
Molecular FormulaC15H27NO5
Molecular Weight301.38 g/mol
Exact Mass301.19
IUPAC Namemethyl 3-butoxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylate
SMILESCCCCOC1CC(NC(=O)OC(C)(C)C)(C(=O)OC)C1
InChIInChI=1S/C15H27NO5/c1-6-7-8-20-11-9-15(10-11,12(17)19-5)16-13(18)21-14(2,3)4/h11H,6-10H2,1-5H3,(H,16,18)
InChIKeyAQJYWAWBQRVEDO-UHFFFAOYSA-N
XLogP2.40
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.38
LogP ≤ 52.40
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 methyl 3-butoxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylate?
The IUPAC name of methyl 3-butoxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylate (CID 71228217) is methyl 3-butoxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylate.
What is the SMILES notation for methyl 3-butoxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylate?
The canonical SMILES for methyl 3-butoxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylate is CCCCOC1CC(NC(=O)OC(C)(C)C)(C(=O)OC)C1.
What is the InChIKey of methyl 3-butoxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylate?
The InChIKey is AQJYWAWBQRVEDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO5/c1-6-7-8-20-11-9-15(10-11,12(17)19-5)16-13(18)21-14(2,3)4/h11H,6-10H2,1-5H3,(H,16,18).
What are the key properties of methyl 3-butoxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylate?
methyl 3-butoxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylate has a molecular weight of 301.38 g/mol, XLogP of 2.40, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-butoxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylate is sourced from PubChem (CID 71228217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).