1-tert-butyl-2-benzazepine-2-carboxylic acid

C15H17NO2 — CID 151952000

IUPAC1-tert-butyl-2-benzazepine-2-carboxylic acid
SMILESCC(C)(C)C1=c2ccccc2=CC=CN1C(=O)O
InChIInChI=1S/C15H17NO2/c1-15(2,3)13-12-9-5-4-7-11(12)8-6-10-16(13)14(17)18/h4-10H,1-3H3,(H,17,18)
InChIKeyTWVSKQOFVHBZOJ-UHFFFAOYSA-N
MW243.31 g/mol
LogP2.13
Rot. Bonds

About 1-tert-butyl-2-benzazepine-2-carboxylic acid

1-tert-butyl-2-benzazepine-2-carboxylic acid (PubChem CID 151952000) has the molecular formula C15H17NO2 and a molecular weight of 243.31 g/mol. Its IUPAC name is 1-tert-butyl-2-benzazepine-2-carboxylic acid.

Molecular Properties

Compound Name1-tert-butyl-2-benzazepine-2-carboxylic acid
PubChem CID151952000
Molecular FormulaC15H17NO2
Molecular Weight243.31 g/mol
Exact Mass243.13
IUPAC Name1-tert-butyl-2-benzazepine-2-carboxylic acid
SMILESCC(C)(C)C1=c2ccccc2=CC=CN1C(=O)O
InChIInChI=1S/C15H17NO2/c1-15(2,3)13-12-9-5-4-7-11(12)8-6-10-16(13)14(17)18/h4-10H,1-3H3,(H,17,18)
InChIKeyTWVSKQOFVHBZOJ-UHFFFAOYSA-N
XLogP2.13
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

Methyl 2,5-di(propan-2-yl)azepine-1-carboxylate
CID 10376792
Methyl 2,5-ditert-butylazepine-1-carboxylate
CID 12957576
2-Benzazepine-2-carboxylic acid
CID 18988106
(2S)-2-tert-butyl-2H-pyridine-1-carboxylic acid
CID 68931604
6-tert-butyl-2H-pyridine-1-carboxylic acid
CID 68931606
2-tert-butyl-2H-pyridine-1-carboxylic acid
CID 77574634
4-(1-carboxy-2H-pyridin-4-yl)-6-methyl-2H-pyridine-1-carboxylic acid
CID 118020835
4-(1-Carboxy-4-pyridinylidene)-2-methylpyridine-1-carboxylic acid
CID 118020836
4-(1,2-Dimethyl-4-pyridinylidene)pyridine-1-carboxylic acid
CID 140307505
Cyclohepta[c]pyridine-2-carboxylic acid
CID 150043038
3aH-indeno[1,2-b]pyrrole-1-carboxylic acid
CID 154153484
Cyclopenta[g]quinoline-1-carboxylic acid
CID 157335763

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-benzazepine-2-carboxylic acid?
The IUPAC name of 1-tert-butyl-2-benzazepine-2-carboxylic acid (CID 151952000) is 1-tert-butyl-2-benzazepine-2-carboxylic acid.
What is the SMILES notation for 1-tert-butyl-2-benzazepine-2-carboxylic acid?
The canonical SMILES for 1-tert-butyl-2-benzazepine-2-carboxylic acid is CC(C)(C)C1=c2ccccc2=CC=CN1C(=O)O.
What is the InChIKey of 1-tert-butyl-2-benzazepine-2-carboxylic acid?
The InChIKey is TWVSKQOFVHBZOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO2/c1-15(2,3)13-12-9-5-4-7-11(12)8-6-10-16(13)14(17)18/h4-10H,1-3H3,(H,17,18).
What are the key properties of 1-tert-butyl-2-benzazepine-2-carboxylic acid?
1-tert-butyl-2-benzazepine-2-carboxylic acid has a molecular weight of 243.31 g/mol, XLogP of 2.13, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-benzazepine-2-carboxylic acid is sourced from PubChem (CID 151952000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).