[(1E)-cycloocten-1-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate

C16H27NO4 — CID 134870769

IUPAC[(1E)-cycloocten-1-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
SMILESCC(C)(C)OC(=O)NCC(=O)OC/C1=C/CCCCCC1
InChIInChI=1S/C16H27NO4/c1-16(2,3)21-15(19)17-11-14(18)20-12-13-9-7-5-4-6-8-10-13/h9H,4-8,10-12H2,1-3H3,(H,17,19)/b13-9+
InChIKeyRBUKRRKVCYYKJG-UKTHLTGXSA-N
MW297.40 g/mol
LogP3.33
Rot. Bonds4

About [(1E)-cycloocten-1-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate

[(1E)-cycloocten-1-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate (PubChem CID 134870769) has the molecular formula C16H27NO4 and a molecular weight of 297.40 g/mol. Its IUPAC name is [(1E)-cycloocten-1-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate.

Molecular Properties

Compound Name[(1E)-cycloocten-1-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
PubChem CID134870769
Molecular FormulaC16H27NO4
Molecular Weight297.40 g/mol
Exact Mass297.19
IUPAC Name[(1E)-cycloocten-1-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
SMILESCC(C)(C)OC(=O)NCC(=O)OC/C1=C/CCCCCC1
InChIInChI=1S/C16H27NO4/c1-16(2,3)21-15(19)17-11-14(18)20-12-13-9-7-5-4-6-8-10-13/h9H,4-8,10-12H2,1-3H3,(H,17,19)/b13-9+
InChIKeyRBUKRRKVCYYKJG-UKTHLTGXSA-N
XLogP3.33
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 53.33
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 [(1E)-cycloocten-1-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
The IUPAC name of [(1E)-cycloocten-1-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate (CID 134870769) is [(1E)-cycloocten-1-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate.
What is the SMILES notation for [(1E)-cycloocten-1-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
The canonical SMILES for [(1E)-cycloocten-1-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate is CC(C)(C)OC(=O)NCC(=O)OC/C1=C/CCCCCC1.
What is the InChIKey of [(1E)-cycloocten-1-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
The InChIKey is RBUKRRKVCYYKJG-UKTHLTGXSA-N. The full InChI is InChI=1S/C16H27NO4/c1-16(2,3)21-15(19)17-11-14(18)20-12-13-9-7-5-4-6-8-10-13/h9H,4-8,10-12H2,1-3H3,(H,17,19)/b13-9+.
What are the key properties of [(1E)-cycloocten-1-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
[(1E)-cycloocten-1-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate has a molecular weight of 297.40 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1E)-cycloocten-1-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate is sourced from PubChem (CID 134870769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).