1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,4,7-tetrahydroazepine-3-carboxylic acid

C12H19NO4 — CID 71463968

IUPAC1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,4,7-tetrahydroazepine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CC=CCC(C(=O)O)C1
InChIInChI=1S/C12H19NO4/c1-12(2,3)17-11(16)13-7-5-4-6-9(8-13)10(14)15/h4-5,9H,6-8H2,1-3H3,(H,14,15)
InChIKeyXAOOALCEJMAQKV-UHFFFAOYSA-N
MW241.29 g/mol
LogP1.88
Rot. Bonds1

About 1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,4,7-tetrahydroazepine-3-carboxylic acid

1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,4,7-tetrahydroazepine-3-carboxylic acid (PubChem CID 71463968) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is 1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,4,7-tetrahydroazepine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,4,7-tetrahydroazepine-3-carboxylic acid
PubChem CID71463968
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Name1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,4,7-tetrahydroazepine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CC=CCC(C(=O)O)C1
InChIInChI=1S/C12H19NO4/c1-12(2,3)17-11(16)13-7-5-4-6-9(8-13)10(14)15/h4-5,9H,6-8H2,1-3H3,(H,14,15)
InChIKeyXAOOALCEJMAQKV-UHFFFAOYSA-N
XLogP1.88
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,4,7-tetrahydroazepine-3-carboxylic acid?
The IUPAC name of 1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,4,7-tetrahydroazepine-3-carboxylic acid (CID 71463968) is 1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,4,7-tetrahydroazepine-3-carboxylic acid.
What is the SMILES notation for 1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,4,7-tetrahydroazepine-3-carboxylic acid?
The canonical SMILES for 1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,4,7-tetrahydroazepine-3-carboxylic acid is CC(C)(C)OC(=O)N1CC=CCC(C(=O)O)C1.
What is the InChIKey of 1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,4,7-tetrahydroazepine-3-carboxylic acid?
The InChIKey is XAOOALCEJMAQKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO4/c1-12(2,3)17-11(16)13-7-5-4-6-9(8-13)10(14)15/h4-5,9H,6-8H2,1-3H3,(H,14,15).
What are the key properties of 1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,4,7-tetrahydroazepine-3-carboxylic acid?
1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,4,7-tetrahydroazepine-3-carboxylic acid has a molecular weight of 241.29 g/mol, XLogP of 1.88, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,4,7-tetrahydroazepine-3-carboxylic acid is sourced from PubChem (CID 71463968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).