4-(2-methylpropylamino)oxepane-4-carboxylic acid

C11H21NO3 — CID 65079018

IUPAC4-(2-methylpropylamino)oxepane-4-carboxylic acid
SMILESCC(C)CNC1(C(=O)O)CCCOCC1
InChIInChI=1S/C11H21NO3/c1-9(2)8-12-11(10(13)14)4-3-6-15-7-5-11/h9,12H,3-8H2,1-2H3,(H,13,14)
InChIKeyZQOSZFHTCIMBGS-UHFFFAOYSA-N
MW215.29 g/mol
LogP1.26
Rot. Bonds4

About 4-(2-methylpropylamino)oxepane-4-carboxylic acid

4-(2-methylpropylamino)oxepane-4-carboxylic acid (PubChem CID 65079018) has the molecular formula C11H21NO3 and a molecular weight of 215.29 g/mol. Its IUPAC name is 4-(2-methylpropylamino)oxepane-4-carboxylic acid.

Molecular Properties

Compound Name4-(2-methylpropylamino)oxepane-4-carboxylic acid
PubChem CID65079018
Molecular FormulaC11H21NO3
Molecular Weight215.29 g/mol
Exact Mass215.15
IUPAC Name4-(2-methylpropylamino)oxepane-4-carboxylic acid
SMILESCC(C)CNC1(C(=O)O)CCCOCC1
InChIInChI=1S/C11H21NO3/c1-9(2)8-12-11(10(13)14)4-3-6-15-7-5-11/h9,12H,3-8H2,1-2H3,(H,13,14)
InChIKeyZQOSZFHTCIMBGS-UHFFFAOYSA-N
XLogP1.26
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.29
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methylpropylamino)oxepane-4-carboxylic acid?
The IUPAC name of 4-(2-methylpropylamino)oxepane-4-carboxylic acid (CID 65079018) is 4-(2-methylpropylamino)oxepane-4-carboxylic acid.
What is the SMILES notation for 4-(2-methylpropylamino)oxepane-4-carboxylic acid?
The canonical SMILES for 4-(2-methylpropylamino)oxepane-4-carboxylic acid is CC(C)CNC1(C(=O)O)CCCOCC1.
What is the InChIKey of 4-(2-methylpropylamino)oxepane-4-carboxylic acid?
The InChIKey is ZQOSZFHTCIMBGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO3/c1-9(2)8-12-11(10(13)14)4-3-6-15-7-5-11/h9,12H,3-8H2,1-2H3,(H,13,14).
What are the key properties of 4-(2-methylpropylamino)oxepane-4-carboxylic acid?
4-(2-methylpropylamino)oxepane-4-carboxylic acid has a molecular weight of 215.29 g/mol, XLogP of 1.26, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylpropylamino)oxepane-4-carboxylic acid is sourced from PubChem (CID 65079018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).