4-(2-ethylazepane-1-carbonyl)thiomorpholine-3-carboxylic acid

C14H24N2O3S — CID 104691036

IUPAC4-(2-ethylazepane-1-carbonyl)thiomorpholine-3-carboxylic acid
SMILESCCC1CCCCCN1C(=O)N1CCSCC1C(=O)O
InChIInChI=1S/C14H24N2O3S/c1-2-11-6-4-3-5-7-15(11)14(19)16-8-9-20-10-12(16)13(17)18/h11-12H,2-10H2,1H3,(H,17,18)
InChIKeyGCXOBQYYMZSIOK-UHFFFAOYSA-N
MW300.42 g/mol
LogP2.26
Rot. Bonds2

About 4-(2-ethylazepane-1-carbonyl)thiomorpholine-3-carboxylic acid

4-(2-ethylazepane-1-carbonyl)thiomorpholine-3-carboxylic acid (PubChem CID 104691036) has the molecular formula C14H24N2O3S and a molecular weight of 300.42 g/mol. Its IUPAC name is 4-(2-ethylazepane-1-carbonyl)thiomorpholine-3-carboxylic acid.

Molecular Properties

Compound Name4-(2-ethylazepane-1-carbonyl)thiomorpholine-3-carboxylic acid
PubChem CID104691036
Molecular FormulaC14H24N2O3S
Molecular Weight300.42 g/mol
Exact Mass300.15
IUPAC Name4-(2-ethylazepane-1-carbonyl)thiomorpholine-3-carboxylic acid
SMILESCCC1CCCCCN1C(=O)N1CCSCC1C(=O)O
InChIInChI=1S/C14H24N2O3S/c1-2-11-6-4-3-5-7-15(11)14(19)16-8-9-20-10-12(16)13(17)18/h11-12H,2-10H2,1H3,(H,17,18)
InChIKeyGCXOBQYYMZSIOK-UHFFFAOYSA-N
XLogP2.26
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.42
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2-(hydroxymethyl)piperidine-1-carbonyl]thiomorpholine-3-carboxylic acid
CID 82904633
(2R)-1-(2-ethylpiperidine-1-carbonyl)pyrrolidine-2-carboxylic acid
CID 55150970
1-(2-ethylpiperidine-1-carbonyl)-4-methylpiperidine-2-carboxylic acid
CID 114425231
4-(2-ethoxycarbonylpyrrolidine-1-carbonyl)thiomorpholine-3-carboxylic acid
CID 82902421
3-[2-(hydroxymethyl)piperidine-1-carbonyl]-1,3-thiazolidine-4-carboxylic acid
CID 61407362
(2S)-1-(2-ethylpiperidine-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 61196770
(2R)-1-(3-ethylsulfonylthiomorpholine-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 66377773
(3R)-1-(2-ethylpiperidine-1-carbonyl)piperidine-3-carboxylic acid
CID 81120297
3-(2-ethylpyrrolidine-1-carbonyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 63780738
4-(4-propylpiperidine-1-carbonyl)thiomorpholine-3-carboxylic acid
CID 82906430
4-[1-(cyclopropanecarbonyl)pyrrolidine-2-carbonyl]thiomorpholine-3-carboxylic acid
CID 82902215
1-(2-ethylazepan-1-yl)ethanone
CID 115642380

Frequently Asked Questions

What is the IUPAC name of 4-(2-ethylazepane-1-carbonyl)thiomorpholine-3-carboxylic acid?
The IUPAC name of 4-(2-ethylazepane-1-carbonyl)thiomorpholine-3-carboxylic acid (CID 104691036) is 4-(2-ethylazepane-1-carbonyl)thiomorpholine-3-carboxylic acid.
What is the SMILES notation for 4-(2-ethylazepane-1-carbonyl)thiomorpholine-3-carboxylic acid?
The canonical SMILES for 4-(2-ethylazepane-1-carbonyl)thiomorpholine-3-carboxylic acid is CCC1CCCCCN1C(=O)N1CCSCC1C(=O)O.
What is the InChIKey of 4-(2-ethylazepane-1-carbonyl)thiomorpholine-3-carboxylic acid?
The InChIKey is GCXOBQYYMZSIOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O3S/c1-2-11-6-4-3-5-7-15(11)14(19)16-8-9-20-10-12(16)13(17)18/h11-12H,2-10H2,1H3,(H,17,18).
What are the key properties of 4-(2-ethylazepane-1-carbonyl)thiomorpholine-3-carboxylic acid?
4-(2-ethylazepane-1-carbonyl)thiomorpholine-3-carboxylic acid has a molecular weight of 300.42 g/mol, XLogP of 2.26, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethylazepane-1-carbonyl)thiomorpholine-3-carboxylic acid is sourced from PubChem (CID 104691036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).