1-(2-propan-2-yloxyethylcarbamoyl)azepane-2-carboxylic acid

C13H24N2O4 — CID 113450642

IUPAC1-(2-propan-2-yloxyethylcarbamoyl)azepane-2-carboxylic acid
SMILESCC(C)OCCNC(=O)N1CCCCCC1C(=O)O
InChIInChI=1S/C13H24N2O4/c1-10(2)19-9-7-14-13(18)15-8-5-3-4-6-11(15)12(16)17/h10-11H,3-9H2,1-2H3,(H,14,18)(H,16,17)
InChIKeyNGRZRDOZDKTXKA-UHFFFAOYSA-N
MW272.34 g/mol
LogP1.45
Rot. Bonds5

About 1-(2-propan-2-yloxyethylcarbamoyl)azepane-2-carboxylic acid

1-(2-propan-2-yloxyethylcarbamoyl)azepane-2-carboxylic acid (PubChem CID 113450642) has the molecular formula C13H24N2O4 and a molecular weight of 272.34 g/mol. Its IUPAC name is 1-(2-propan-2-yloxyethylcarbamoyl)azepane-2-carboxylic acid.

Molecular Properties

Compound Name1-(2-propan-2-yloxyethylcarbamoyl)azepane-2-carboxylic acid
PubChem CID113450642
Molecular FormulaC13H24N2O4
Molecular Weight272.34 g/mol
Exact Mass272.17
IUPAC Name1-(2-propan-2-yloxyethylcarbamoyl)azepane-2-carboxylic acid
SMILESCC(C)OCCNC(=O)N1CCCCCC1C(=O)O
InChIInChI=1S/C13H24N2O4/c1-10(2)19-9-7-14-13(18)15-8-5-3-4-6-11(15)12(16)17/h10-11H,3-9H2,1-2H3,(H,14,18)(H,16,17)
InChIKeyNGRZRDOZDKTXKA-UHFFFAOYSA-N
XLogP1.45
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(2-propan-2-yloxyethylcarbamoyl)thiomorpholine-3-carboxylic acid
CID 104763755
1-(3-propoxypropylcarbamoyl)azepane-2-carboxylic acid
CID 82943948
1-(2-cyclopropylethylcarbamoyl)azocane-2-carboxylic acid
CID 114239870
(2S)-1-(3-methylbutylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 28510076
1-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoyl]azepane-2-carboxylic acid
CID 64564676
(2S)-1-(ethylcarbamoyl)piperidine-2-carboxylic acid
CID 66264798
1-(2-propan-2-yloxyethylcarbamoyl)piperidine-4-carboxylic acid
CID 113450641
1-[3-(methylamino)propylcarbamoyl]piperidine-2-carboxylic acid
CID 61404205
(2S)-1-(2-carbamoyloxyethylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 83204921
1-[3-(ethylamino)propylcarbamoyl]azepane-2-carboxylic acid
CID 64562140
1-(prop-2-ynylcarbamoyl)azepane-2-carboxylic acid
CID 64563682
1-(3-methylsulfonylpropylcarbamoyl)azepane-2-carboxylic acid
CID 64562929

Frequently Asked Questions

What is the IUPAC name of 1-(2-propan-2-yloxyethylcarbamoyl)azepane-2-carboxylic acid?
The IUPAC name of 1-(2-propan-2-yloxyethylcarbamoyl)azepane-2-carboxylic acid (CID 113450642) is 1-(2-propan-2-yloxyethylcarbamoyl)azepane-2-carboxylic acid.
What is the SMILES notation for 1-(2-propan-2-yloxyethylcarbamoyl)azepane-2-carboxylic acid?
The canonical SMILES for 1-(2-propan-2-yloxyethylcarbamoyl)azepane-2-carboxylic acid is CC(C)OCCNC(=O)N1CCCCCC1C(=O)O.
What is the InChIKey of 1-(2-propan-2-yloxyethylcarbamoyl)azepane-2-carboxylic acid?
The InChIKey is NGRZRDOZDKTXKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O4/c1-10(2)19-9-7-14-13(18)15-8-5-3-4-6-11(15)12(16)17/h10-11H,3-9H2,1-2H3,(H,14,18)(H,16,17).
What are the key properties of 1-(2-propan-2-yloxyethylcarbamoyl)azepane-2-carboxylic acid?
1-(2-propan-2-yloxyethylcarbamoyl)azepane-2-carboxylic acid has a molecular weight of 272.34 g/mol, XLogP of 1.45, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-propan-2-yloxyethylcarbamoyl)azepane-2-carboxylic acid is sourced from PubChem (CID 113450642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).