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

C15H28N2O3 — CID 64564688

IUPAC1-[3,3-dimethylbutan-2-yl(methyl)carbamoyl]azepane-2-carboxylic acid
SMILESCC(N(C)C(=O)N1CCCCCC1C(=O)O)C(C)(C)C
InChIInChI=1S/C15H28N2O3/c1-11(15(2,3)4)16(5)14(20)17-10-8-6-7-9-12(17)13(18)19/h11-12H,6-10H2,1-5H3,(H,18,19)
InChIKeyKTZFNIKOWJXZJX-UHFFFAOYSA-N
MW284.40 g/mol
LogP2.80
Rot. Bonds2

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

1-[3,3-dimethylbutan-2-yl(methyl)carbamoyl]azepane-2-carboxylic acid (PubChem CID 64564688) has the molecular formula C15H28N2O3 and a molecular weight of 284.40 g/mol. Its IUPAC name is 1-[3,3-dimethylbutan-2-yl(methyl)carbamoyl]azepane-2-carboxylic acid.

Molecular Properties

Compound Name1-[3,3-dimethylbutan-2-yl(methyl)carbamoyl]azepane-2-carboxylic acid
PubChem CID64564688
Molecular FormulaC15H28N2O3
Molecular Weight284.40 g/mol
Exact Mass284.21
IUPAC Name1-[3,3-dimethylbutan-2-yl(methyl)carbamoyl]azepane-2-carboxylic acid
SMILESCC(N(C)C(=O)N1CCCCCC1C(=O)O)C(C)(C)C
InChIInChI=1S/C15H28N2O3/c1-11(15(2,3)4)16(5)14(20)17-10-8-6-7-9-12(17)13(18)19/h11-12H,6-10H2,1-5H3,(H,18,19)
InChIKeyKTZFNIKOWJXZJX-UHFFFAOYSA-N
XLogP2.80
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[methyl(3-methylbutan-2-yl)carbamoyl]azepane-2-carboxylic acid
CID 64561748
1-[1-hydroxypropan-2-yl(methyl)carbamoyl]azocane-2-carboxylic acid
CID 114239873
1-[3,3-dimethylbutan-2-yl(methyl)carbamoyl]-4-methylpiperidine-2-carboxylic acid
CID 114425451
1-[1-cyclopropylethyl(methyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 61202504
(2S)-1-(3-amino-2,2,3-trimethylbutanoyl)piperidine-2-carboxylic acid
CID 66263390
1-[cyclopentylmethyl(methyl)carbamoyl]azepane-2-carboxylic acid
CID 64564499
(2R)-1-[methyl(pentan-2-yl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 78922876
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-[cyclopropylmethyl(propan-2-yl)carbamoyl]piperidine-2-carboxylic acid
CID 55000610
1-[(2R)-2-aminopropanoyl]azepane-2-carboxylic acid
CID 78996683
1-(2-aminopropanoyl)azepane-2-carboxylic acid
CID 64564461

Frequently Asked Questions

What is the IUPAC name of 1-[3,3-dimethylbutan-2-yl(methyl)carbamoyl]azepane-2-carboxylic acid?
The IUPAC name of 1-[3,3-dimethylbutan-2-yl(methyl)carbamoyl]azepane-2-carboxylic acid (CID 64564688) is 1-[3,3-dimethylbutan-2-yl(methyl)carbamoyl]azepane-2-carboxylic acid.
What is the SMILES notation for 1-[3,3-dimethylbutan-2-yl(methyl)carbamoyl]azepane-2-carboxylic acid?
The canonical SMILES for 1-[3,3-dimethylbutan-2-yl(methyl)carbamoyl]azepane-2-carboxylic acid is CC(N(C)C(=O)N1CCCCCC1C(=O)O)C(C)(C)C.
What is the InChIKey of 1-[3,3-dimethylbutan-2-yl(methyl)carbamoyl]azepane-2-carboxylic acid?
The InChIKey is KTZFNIKOWJXZJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O3/c1-11(15(2,3)4)16(5)14(20)17-10-8-6-7-9-12(17)13(18)19/h11-12H,6-10H2,1-5H3,(H,18,19).
What are the key properties of 1-[3,3-dimethylbutan-2-yl(methyl)carbamoyl]azepane-2-carboxylic acid?
1-[3,3-dimethylbutan-2-yl(methyl)carbamoyl]azepane-2-carboxylic acid has a molecular weight of 284.40 g/mol, XLogP of 2.80, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,3-dimethylbutan-2-yl(methyl)carbamoyl]azepane-2-carboxylic acid is sourced from PubChem (CID 64564688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).