2-ethyl-1,4-diazepane-1-carboxylic acid

C8H16N2O2 — CID 68851233

IUPAC2-ethyl-1,4-diazepane-1-carboxylic acid
SMILESCCC1CNCCCN1C(=O)O
InChIInChI=1S/C8H16N2O2/c1-2-7-6-9-4-3-5-10(7)8(11)12/h7,9H,2-6H2,1H3,(H,11,12)
InChIKeyCJQBNVKBBSRPTF-UHFFFAOYSA-N
MW172.23 g/mol
LogP0.74
Rot. Bonds1

About 2-ethyl-1,4-diazepane-1-carboxylic acid

2-ethyl-1,4-diazepane-1-carboxylic acid (PubChem CID 68851233) has the molecular formula C8H16N2O2 and a molecular weight of 172.23 g/mol. Its IUPAC name is 2-ethyl-1,4-diazepane-1-carboxylic acid.

Molecular Properties

Compound Name2-ethyl-1,4-diazepane-1-carboxylic acid
PubChem CID68851233
Molecular FormulaC8H16N2O2
Molecular Weight172.23 g/mol
Exact Mass172.12
IUPAC Name2-ethyl-1,4-diazepane-1-carboxylic acid
SMILESCCC1CNCCCN1C(=O)O
InChIInChI=1S/C8H16N2O2/c1-2-7-6-9-4-3-5-10(7)8(11)12/h7,9H,2-6H2,1H3,(H,11,12)
InChIKeyCJQBNVKBBSRPTF-UHFFFAOYSA-N
XLogP0.74
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.23
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

acetic acid;azane;1,2-diethylpiperazine
CID 174720092
2-ethylpiperazine-1-carbonyl chloride
CID 151342622
2-tert-butyl-1,4-diazepane-1-carboxylic acid
CID 54024721
(2S)-2-(2,2-dimethylpropyl)piperazine-1-carboxylic acid
CID 66649453
(2R)-2-(2,2-dimethylpropyl)piperazine-1-carboxylic acid
CID 66649395
(2-ethylpyrrolidin-1-yl)-[(3S)-piperidin-3-yl]methanone
CID 81129016
2-(3,3-dimethylbutyl)piperazine-1-carboxylic acid
CID 22629585
1-[(2R)-2-ethylpiperazin-1-yl]-2-methylbutan-1-one
CID 163271521
(1-ethyl-1,4-diazepan-2-yl)methanol
CID 82240889
1-[(2R)-2-ethylpiperazin-1-yl]-2-methylbutan-1-one;molecular hydrogen
CID 163271520
2-(cyclopentanecarbonyl)-1,4-diazepane-1-carboxylic acid
CID 67493440
2-(cycloheptanecarbonyl)-1,4-diazepane-1-carboxylic acid
CID 67493181

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1,4-diazepane-1-carboxylic acid?
The IUPAC name of 2-ethyl-1,4-diazepane-1-carboxylic acid (CID 68851233) is 2-ethyl-1,4-diazepane-1-carboxylic acid.
What is the SMILES notation for 2-ethyl-1,4-diazepane-1-carboxylic acid?
The canonical SMILES for 2-ethyl-1,4-diazepane-1-carboxylic acid is CCC1CNCCCN1C(=O)O.
What is the InChIKey of 2-ethyl-1,4-diazepane-1-carboxylic acid?
The InChIKey is CJQBNVKBBSRPTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2O2/c1-2-7-6-9-4-3-5-10(7)8(11)12/h7,9H,2-6H2,1H3,(H,11,12).
What are the key properties of 2-ethyl-1,4-diazepane-1-carboxylic acid?
2-ethyl-1,4-diazepane-1-carboxylic acid has a molecular weight of 172.23 g/mol, XLogP of 0.74, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1,4-diazepane-1-carboxylic acid is sourced from PubChem (CID 68851233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).