2-tert-butylazepine-1-carboxylic acid

C11H15NO2 — CID 174526264

IUPAC2-tert-butylazepine-1-carboxylic acid
SMILESCC(C)(C)C1=CC=CC=CN1C(=O)O
InChIInChI=1S/C11H15NO2/c1-11(2,3)9-7-5-4-6-8-12(9)10(13)14/h4-8H,1-3H3,(H,13,14)
InChIKeyPBRFWBNDSRNHHH-UHFFFAOYSA-N
MW193.25 g/mol
LogP2.98
Rot. Bonds

About 2-tert-butylazepine-1-carboxylic acid

2-tert-butylazepine-1-carboxylic acid (PubChem CID 174526264) has the molecular formula C11H15NO2 and a molecular weight of 193.25 g/mol. Its IUPAC name is 2-tert-butylazepine-1-carboxylic acid.

Molecular Properties

Compound Name2-tert-butylazepine-1-carboxylic acid
PubChem CID174526264
Molecular FormulaC11H15NO2
Molecular Weight193.25 g/mol
Exact Mass193.11
IUPAC Name2-tert-butylazepine-1-carboxylic acid
SMILESCC(C)(C)C1=CC=CC=CN1C(=O)O
InChIInChI=1S/C11H15NO2/c1-11(2,3)9-7-5-4-6-8-12(9)10(13)14/h4-8H,1-3H3,(H,13,14)
InChIKeyPBRFWBNDSRNHHH-UHFFFAOYSA-N
XLogP2.98
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.25
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butylazepine-1-carboxylic acid?
The IUPAC name of 2-tert-butylazepine-1-carboxylic acid (CID 174526264) is 2-tert-butylazepine-1-carboxylic acid.
What is the SMILES notation for 2-tert-butylazepine-1-carboxylic acid?
The canonical SMILES for 2-tert-butylazepine-1-carboxylic acid is CC(C)(C)C1=CC=CC=CN1C(=O)O.
What is the InChIKey of 2-tert-butylazepine-1-carboxylic acid?
The InChIKey is PBRFWBNDSRNHHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO2/c1-11(2,3)9-7-5-4-6-8-12(9)10(13)14/h4-8H,1-3H3,(H,13,14).
What are the key properties of 2-tert-butylazepine-1-carboxylic acid?
2-tert-butylazepine-1-carboxylic acid has a molecular weight of 193.25 g/mol, XLogP of 2.98, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butylazepine-1-carboxylic acid is sourced from PubChem (CID 174526264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).