7-ethyl-5-oxo-1,4-diazepane-2-carboxylic acid

C8H14N2O3 — CID 105442020

IUPAC7-ethyl-5-oxo-1,4-diazepane-2-carboxylic acid
SMILESCCC1CC(=O)NCC(C(=O)O)N1
InChIInChI=1S/C8H14N2O3/c1-2-5-3-7(11)9-4-6(10-5)8(12)13/h5-6,10H,2-4H2,1H3,(H,9,11)(H,12,13)
InChIKeyZLSKVOJRUTZZEC-UHFFFAOYSA-N
MW186.21 g/mol
LogP-0.67
Rot. Bonds2

About 7-ethyl-5-oxo-1,4-diazepane-2-carboxylic acid

7-ethyl-5-oxo-1,4-diazepane-2-carboxylic acid (PubChem CID 105442020) has the molecular formula C8H14N2O3 and a molecular weight of 186.21 g/mol. Its IUPAC name is 7-ethyl-5-oxo-1,4-diazepane-2-carboxylic acid.

Molecular Properties

Compound Name7-ethyl-5-oxo-1,4-diazepane-2-carboxylic acid
PubChem CID105442020
Molecular FormulaC8H14N2O3
Molecular Weight186.21 g/mol
Exact Mass186.10
IUPAC Name7-ethyl-5-oxo-1,4-diazepane-2-carboxylic acid
SMILESCCC1CC(=O)NCC(C(=O)O)N1
InChIInChI=1S/C8H14N2O3/c1-2-5-3-7(11)9-4-6(10-5)8(12)13/h5-6,10H,2-4H2,1H3,(H,9,11)(H,12,13)
InChIKeyZLSKVOJRUTZZEC-UHFFFAOYSA-N
XLogP-0.67
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 5-0.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

6-ethyl-1,3-diazinan-4-one
CID 71303953
3,7-dioxo-1,4-diazepane-5-carboxylic acid
CID 69050317
ethyl 2-[(3S)-5-oxopyrrolidin-3-yl]acetate
CID 98007144
methane;(2S)-4-oxoazetidine-2-carboxylic acid
CID 143306499
4-oxoazetidine-2-carboxylic acid;hydrochloride
CID 162462480
(5S)-5-ethylpiperazin-2-one
CID 93005355
4-hydroxypyrrolidin-2-one;propane
CID 169229949
2-[(5-oxopyrrolidin-3-yl)amino]butanoic acid
CID 106184659
acetic acid;4-hydroxypyrrolidin-2-one
CID 67821744
4-(2,5-diethylpiperazine-1-carbonyl)pyrrolidin-2-one
CID 83192198
(2R)-2,7-dimethyl-1,4-diazepan-5-one
CID 55300700
2-[(2S)-4-oxoazetidin-2-yl]acetic acid
CID 12795461

Frequently Asked Questions

What is the IUPAC name of 7-ethyl-5-oxo-1,4-diazepane-2-carboxylic acid?
The IUPAC name of 7-ethyl-5-oxo-1,4-diazepane-2-carboxylic acid (CID 105442020) is 7-ethyl-5-oxo-1,4-diazepane-2-carboxylic acid.
What is the SMILES notation for 7-ethyl-5-oxo-1,4-diazepane-2-carboxylic acid?
The canonical SMILES for 7-ethyl-5-oxo-1,4-diazepane-2-carboxylic acid is CCC1CC(=O)NCC(C(=O)O)N1.
What is the InChIKey of 7-ethyl-5-oxo-1,4-diazepane-2-carboxylic acid?
The InChIKey is ZLSKVOJRUTZZEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O3/c1-2-5-3-7(11)9-4-6(10-5)8(12)13/h5-6,10H,2-4H2,1H3,(H,9,11)(H,12,13).
What are the key properties of 7-ethyl-5-oxo-1,4-diazepane-2-carboxylic acid?
7-ethyl-5-oxo-1,4-diazepane-2-carboxylic acid has a molecular weight of 186.21 g/mol, XLogP of -0.67, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-5-oxo-1,4-diazepane-2-carboxylic acid is sourced from PubChem (CID 105442020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).