4-(dimethylamino)oxepane-4-carboxylic acid

C9H17NO3 — CID 65081196

IUPAC4-(dimethylamino)oxepane-4-carboxylic acid
SMILESCN(C)C1(C(=O)O)CCCOCC1
InChIInChI=1S/C9H17NO3/c1-10(2)9(8(11)12)4-3-6-13-7-5-9/h3-7H2,1-2H3,(H,11,12)
InChIKeyCRDOBHCCGLARQI-UHFFFAOYSA-N
MW187.24 g/mol
LogP0.57
Rot. Bonds2

About 4-(dimethylamino)oxepane-4-carboxylic acid

4-(dimethylamino)oxepane-4-carboxylic acid (PubChem CID 65081196) has the molecular formula C9H17NO3 and a molecular weight of 187.24 g/mol. Its IUPAC name is 4-(dimethylamino)oxepane-4-carboxylic acid.

Molecular Properties

Compound Name4-(dimethylamino)oxepane-4-carboxylic acid
PubChem CID65081196
Molecular FormulaC9H17NO3
Molecular Weight187.24 g/mol
Exact Mass187.12
IUPAC Name4-(dimethylamino)oxepane-4-carboxylic acid
SMILESCN(C)C1(C(=O)O)CCCOCC1
InChIInChI=1S/C9H17NO3/c1-10(2)9(8(11)12)4-3-6-13-7-5-9/h3-7H2,1-2H3,(H,11,12)
InChIKeyCRDOBHCCGLARQI-UHFFFAOYSA-N
XLogP0.57
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)oxepane-4-carboxylic acid?
The IUPAC name of 4-(dimethylamino)oxepane-4-carboxylic acid (CID 65081196) is 4-(dimethylamino)oxepane-4-carboxylic acid.
What is the SMILES notation for 4-(dimethylamino)oxepane-4-carboxylic acid?
The canonical SMILES for 4-(dimethylamino)oxepane-4-carboxylic acid is CN(C)C1(C(=O)O)CCCOCC1.
What is the InChIKey of 4-(dimethylamino)oxepane-4-carboxylic acid?
The InChIKey is CRDOBHCCGLARQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO3/c1-10(2)9(8(11)12)4-3-6-13-7-5-9/h3-7H2,1-2H3,(H,11,12).
What are the key properties of 4-(dimethylamino)oxepane-4-carboxylic acid?
4-(dimethylamino)oxepane-4-carboxylic acid has a molecular weight of 187.24 g/mol, XLogP of 0.57, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)oxepane-4-carboxylic acid is sourced from PubChem (CID 65081196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).