1-(azepane-2-carbonyl)-3-ethylpyrrolidine-3-carboxylic acid

C14H24N2O3 — CID 64570144

IUPAC1-(azepane-2-carbonyl)-3-ethylpyrrolidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CCN(C(=O)C2CCCCCN2)C1
InChIInChI=1S/C14H24N2O3/c1-2-14(13(18)19)7-9-16(10-14)12(17)11-6-4-3-5-8-15-11/h11,15H,2-10H2,1H3,(H,18,19)
InChIKeyAXLULJOANLLMHI-UHFFFAOYSA-N
MW268.36 g/mol
LogP1.23
Rot. Bonds3

About 1-(azepane-2-carbonyl)-3-ethylpyrrolidine-3-carboxylic acid

1-(azepane-2-carbonyl)-3-ethylpyrrolidine-3-carboxylic acid (PubChem CID 64570144) has the molecular formula C14H24N2O3 and a molecular weight of 268.36 g/mol. Its IUPAC name is 1-(azepane-2-carbonyl)-3-ethylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(azepane-2-carbonyl)-3-ethylpyrrolidine-3-carboxylic acid
PubChem CID64570144
Molecular FormulaC14H24N2O3
Molecular Weight268.36 g/mol
Exact Mass268.18
IUPAC Name1-(azepane-2-carbonyl)-3-ethylpyrrolidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CCN(C(=O)C2CCCCCN2)C1
InChIInChI=1S/C14H24N2O3/c1-2-14(13(18)19)7-9-16(10-14)12(17)11-6-4-3-5-8-15-11/h11,15H,2-10H2,1H3,(H,18,19)
InChIKeyAXLULJOANLLMHI-UHFFFAOYSA-N
XLogP1.23
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-ethyl-1-[(2R)-piperidine-2-carbonyl]piperidine-4-carboxylic acid
CID 104913902
3-propyl-1-[(2R)-pyrrolidine-2-carbonyl]pyrrolidine-3-carboxylic acid
CID 104901135
1-[(2S)-piperidine-2-carbonyl]-3-propylpiperidine-3-carboxylic acid
CID 104913910
3-propyl-1-(pyrrolidine-2-carbonyl)piperidine-3-carboxylic acid
CID 63138206
azepan-2-yl-(4,4-dimethylpiperidin-1-yl)methanone
CID 64571164
3-ethyl-1-(2-methylpyrrolidine-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 79383810
(3-hydroxy-3-methylpyrrolidin-1-yl)-[(2S)-piperidin-2-yl]methanone
CID 103356057
(4,4-dimethylpiperidin-1-yl)-[(2R)-piperidin-2-yl]methanone
CID 94899369
3-ethyl-1-(2-methylpiperidine-4-carbonyl)pyrrolidine-3-carboxylic acid
CID 106740017
2-azaspiro[4.5]decan-2-yl-[(2S)-piperidin-2-yl]methanone;hydrochloride
CID 119805330
(4,4-dimethylpiperidin-1-yl)-piperidin-2-ylmethanone;hydrochloride
CID 119316184
3-ethyl-1-(3-methylpiperidine-2-carbonyl)piperidine-3-carboxylic acid
CID 107068165

Frequently Asked Questions

What is the IUPAC name of 1-(azepane-2-carbonyl)-3-ethylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(azepane-2-carbonyl)-3-ethylpyrrolidine-3-carboxylic acid (CID 64570144) is 1-(azepane-2-carbonyl)-3-ethylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(azepane-2-carbonyl)-3-ethylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(azepane-2-carbonyl)-3-ethylpyrrolidine-3-carboxylic acid is CCC1(C(=O)O)CCN(C(=O)C2CCCCCN2)C1.
What is the InChIKey of 1-(azepane-2-carbonyl)-3-ethylpyrrolidine-3-carboxylic acid?
The InChIKey is AXLULJOANLLMHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O3/c1-2-14(13(18)19)7-9-16(10-14)12(17)11-6-4-3-5-8-15-11/h11,15H,2-10H2,1H3,(H,18,19).
What are the key properties of 1-(azepane-2-carbonyl)-3-ethylpyrrolidine-3-carboxylic acid?
1-(azepane-2-carbonyl)-3-ethylpyrrolidine-3-carboxylic acid has a molecular weight of 268.36 g/mol, XLogP of 1.23, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepane-2-carbonyl)-3-ethylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 64570144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).