5-butyl-1-[(2-methylpropan-2-yl)oxycarbonyl]azepine-2-carboxylic acid

C16H23NO4 — CID 141324441

IUPAC5-butyl-1-[(2-methylpropan-2-yl)oxycarbonyl]azepine-2-carboxylic acid
SMILESCCCCC1=CC=C(C(=O)O)N(C(=O)OC(C)(C)C)C=C1
InChIInChI=1S/C16H23NO4/c1-5-6-7-12-8-9-13(14(18)19)17(11-10-12)15(20)21-16(2,3)4/h8-11H,5-7H2,1-4H3,(H,18,19)
InChIKeyZXBGVZBNAKQFQJ-UHFFFAOYSA-N
MW293.36 g/mol
LogP3.84
Rot. Bonds4

About 5-butyl-1-[(2-methylpropan-2-yl)oxycarbonyl]azepine-2-carboxylic acid

5-butyl-1-[(2-methylpropan-2-yl)oxycarbonyl]azepine-2-carboxylic acid (PubChem CID 141324441) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is 5-butyl-1-[(2-methylpropan-2-yl)oxycarbonyl]azepine-2-carboxylic acid.

Molecular Properties

Compound Name5-butyl-1-[(2-methylpropan-2-yl)oxycarbonyl]azepine-2-carboxylic acid
PubChem CID141324441
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name5-butyl-1-[(2-methylpropan-2-yl)oxycarbonyl]azepine-2-carboxylic acid
SMILESCCCCC1=CC=C(C(=O)O)N(C(=O)OC(C)(C)C)C=C1
InChIInChI=1S/C16H23NO4/c1-5-6-7-12-8-9-13(14(18)19)17(11-10-12)15(20)21-16(2,3)4/h8-11H,5-7H2,1-4H3,(H,18,19)
InChIKeyZXBGVZBNAKQFQJ-UHFFFAOYSA-N
XLogP3.84
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-butyl-1-[(2-methylpropan-2-yl)oxycarbonyl]azepine-2-carboxylic acid?
The IUPAC name of 5-butyl-1-[(2-methylpropan-2-yl)oxycarbonyl]azepine-2-carboxylic acid (CID 141324441) is 5-butyl-1-[(2-methylpropan-2-yl)oxycarbonyl]azepine-2-carboxylic acid.
What is the SMILES notation for 5-butyl-1-[(2-methylpropan-2-yl)oxycarbonyl]azepine-2-carboxylic acid?
The canonical SMILES for 5-butyl-1-[(2-methylpropan-2-yl)oxycarbonyl]azepine-2-carboxylic acid is CCCCC1=CC=C(C(=O)O)N(C(=O)OC(C)(C)C)C=C1.
What is the InChIKey of 5-butyl-1-[(2-methylpropan-2-yl)oxycarbonyl]azepine-2-carboxylic acid?
The InChIKey is ZXBGVZBNAKQFQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4/c1-5-6-7-12-8-9-13(14(18)19)17(11-10-12)15(20)21-16(2,3)4/h8-11H,5-7H2,1-4H3,(H,18,19).
What are the key properties of 5-butyl-1-[(2-methylpropan-2-yl)oxycarbonyl]azepine-2-carboxylic acid?
5-butyl-1-[(2-methylpropan-2-yl)oxycarbonyl]azepine-2-carboxylic acid has a molecular weight of 293.36 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-1-[(2-methylpropan-2-yl)oxycarbonyl]azepine-2-carboxylic acid is sourced from PubChem (CID 141324441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).