1-[methyl(3-methylbutan-2-yl)carbamoyl]azepane-2-carboxylic acid

C14H26N2O3 — CID 64561748

IUPAC1-[methyl(3-methylbutan-2-yl)carbamoyl]azepane-2-carboxylic acid
SMILESCC(C)C(C)N(C)C(=O)N1CCCCCC1C(=O)O
InChIInChI=1S/C14H26N2O3/c1-10(2)11(3)15(4)14(19)16-9-7-5-6-8-12(16)13(17)18/h10-12H,5-9H2,1-4H3,(H,17,18)
InChIKeySWBYLVWHYUBCQL-UHFFFAOYSA-N
MW270.37 g/mol
LogP2.41
Rot. Bonds3

About 1-[methyl(3-methylbutan-2-yl)carbamoyl]azepane-2-carboxylic acid

1-[methyl(3-methylbutan-2-yl)carbamoyl]azepane-2-carboxylic acid (PubChem CID 64561748) has the molecular formula C14H26N2O3 and a molecular weight of 270.37 g/mol. Its IUPAC name is 1-[methyl(3-methylbutan-2-yl)carbamoyl]azepane-2-carboxylic acid.

Molecular Properties

Compound Name1-[methyl(3-methylbutan-2-yl)carbamoyl]azepane-2-carboxylic acid
PubChem CID64561748
Molecular FormulaC14H26N2O3
Molecular Weight270.37 g/mol
Exact Mass270.19
IUPAC Name1-[methyl(3-methylbutan-2-yl)carbamoyl]azepane-2-carboxylic acid
SMILESCC(C)C(C)N(C)C(=O)N1CCCCCC1C(=O)O
InChIInChI=1S/C14H26N2O3/c1-10(2)11(3)15(4)14(19)16-9-7-5-6-8-12(16)13(17)18/h10-12H,5-9H2,1-4H3,(H,17,18)
InChIKeySWBYLVWHYUBCQL-UHFFFAOYSA-N
XLogP2.41
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[3,3-dimethylbutan-2-yl(methyl)carbamoyl]azepane-2-carboxylic acid
CID 64564688
1-[1-hydroxypropan-2-yl(methyl)carbamoyl]azocane-2-carboxylic acid
CID 114239873
1-[1-cyclopropylethyl(methyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 61202504
(2R)-1-[methyl(pentan-2-yl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 78922876
1-[cyclopentylmethyl(methyl)carbamoyl]azepane-2-carboxylic acid
CID 64564499
1-[methyl(1-thiophen-2-ylethyl)carbamoyl]azepane-2-carboxylic acid
CID 64561952
1-(2-amino-3-methylbutanoyl)azepane-2-carboxylic acid
CID 64562703
1-[(2R)-2-aminopropanoyl]azepane-2-carboxylic acid
CID 78996683
1-(2-aminopropanoyl)azepane-2-carboxylic acid
CID 64564461
1-[methyl(3-methylbutan-2-yl)carbamoyl]piperidine-3-carboxylic acid
CID 43570509
1-[methyl(3-methylbutan-2-yl)carbamoyl]piperidine-4-carboxylic acid
CID 43570510
1-(1-cyclohexylethylcarbamoyl)azepane-2-carboxylic acid
CID 64563711

Frequently Asked Questions

What is the IUPAC name of 1-[methyl(3-methylbutan-2-yl)carbamoyl]azepane-2-carboxylic acid?
The IUPAC name of 1-[methyl(3-methylbutan-2-yl)carbamoyl]azepane-2-carboxylic acid (CID 64561748) is 1-[methyl(3-methylbutan-2-yl)carbamoyl]azepane-2-carboxylic acid.
What is the SMILES notation for 1-[methyl(3-methylbutan-2-yl)carbamoyl]azepane-2-carboxylic acid?
The canonical SMILES for 1-[methyl(3-methylbutan-2-yl)carbamoyl]azepane-2-carboxylic acid is CC(C)C(C)N(C)C(=O)N1CCCCCC1C(=O)O.
What is the InChIKey of 1-[methyl(3-methylbutan-2-yl)carbamoyl]azepane-2-carboxylic acid?
The InChIKey is SWBYLVWHYUBCQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O3/c1-10(2)11(3)15(4)14(19)16-9-7-5-6-8-12(16)13(17)18/h10-12H,5-9H2,1-4H3,(H,17,18).
What are the key properties of 1-[methyl(3-methylbutan-2-yl)carbamoyl]azepane-2-carboxylic acid?
1-[methyl(3-methylbutan-2-yl)carbamoyl]azepane-2-carboxylic acid has a molecular weight of 270.37 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[methyl(3-methylbutan-2-yl)carbamoyl]azepane-2-carboxylic acid is sourced from PubChem (CID 64561748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).