1-(4-ethoxypiperidine-1-carbonyl)azepane-2-carboxylic acid

C15H26N2O4 — CID 64564479

IUPAC1-(4-ethoxypiperidine-1-carbonyl)azepane-2-carboxylic acid
SMILESCCOC1CCN(C(=O)N2CCCCCC2C(=O)O)CC1
InChIInChI=1S/C15H26N2O4/c1-2-21-12-7-10-16(11-8-12)15(20)17-9-5-3-4-6-13(17)14(18)19/h12-13H,2-11H2,1H3,(H,18,19)
InChIKeyRBGUDDJCUXKIFH-UHFFFAOYSA-N
MW298.38 g/mol
LogP1.94
Rot. Bonds3

About 1-(4-ethoxypiperidine-1-carbonyl)azepane-2-carboxylic acid

1-(4-ethoxypiperidine-1-carbonyl)azepane-2-carboxylic acid (PubChem CID 64564479) has the molecular formula C15H26N2O4 and a molecular weight of 298.38 g/mol. Its IUPAC name is 1-(4-ethoxypiperidine-1-carbonyl)azepane-2-carboxylic acid.

Molecular Properties

Compound Name1-(4-ethoxypiperidine-1-carbonyl)azepane-2-carboxylic acid
PubChem CID64564479
Molecular FormulaC15H26N2O4
Molecular Weight298.38 g/mol
Exact Mass298.19
IUPAC Name1-(4-ethoxypiperidine-1-carbonyl)azepane-2-carboxylic acid
SMILESCCOC1CCN(C(=O)N2CCCCCC2C(=O)O)CC1
InChIInChI=1S/C15H26N2O4/c1-2-21-12-7-10-16(11-8-12)15(20)17-9-5-3-4-6-13(17)14(18)19/h12-13H,2-11H2,1H3,(H,18,19)
InChIKeyRBGUDDJCUXKIFH-UHFFFAOYSA-N
XLogP1.94
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(pyrrolidine-1-carbonyl)azocane-2-carboxylic acid
CID 114239747
(2R)-1-(4-methoxypiperidine-1-carbonyl)pyrrolidine-2-carboxylic acid
CID 78922853
(2S)-1-(pyrrolidine-1-carbonyl)pyrrolidine-2-carboxylic acid
CID 28509820
(2S)-1-(4-ethylpiperidine-1-carbonyl)pyrrolidine-2-carboxylic acid
CID 61421804
1-[4-(2-hydroxyethyl)piperazine-1-carbonyl]azepane-2-carboxylic acid
CID 64562334
1-(4-ethoxypiperidine-1-carbonyl)-5-oxopiperazine-2-carboxylic acid
CID 107438116
(2R)-1-(4-methoxycarbonylpiperidine-1-carbonyl)pyrrolidine-2-carboxylic acid
CID 78923051
1-(4-propan-2-ylpiperazine-1-carbonyl)azepane-2-carboxylic acid
CID 64562136
ethyl 1-(pyrrolidine-1-carbonyl)piperidine-2-carboxylate
CID 113331358
1-(1,1-dioxo-1,4-thiazinane-4-carbonyl)azepane-2-carboxylic acid
CID 64561943
(2S)-1-(thiomorpholine-4-carbonyl)piperidine-2-carboxylic acid
CID 68756695
1-(3,4-dihydroxypyrrolidine-1-carbonyl)azepane-2-carboxylic acid
CID 106670554

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxypiperidine-1-carbonyl)azepane-2-carboxylic acid?
The IUPAC name of 1-(4-ethoxypiperidine-1-carbonyl)azepane-2-carboxylic acid (CID 64564479) is 1-(4-ethoxypiperidine-1-carbonyl)azepane-2-carboxylic acid.
What is the SMILES notation for 1-(4-ethoxypiperidine-1-carbonyl)azepane-2-carboxylic acid?
The canonical SMILES for 1-(4-ethoxypiperidine-1-carbonyl)azepane-2-carboxylic acid is CCOC1CCN(C(=O)N2CCCCCC2C(=O)O)CC1.
What is the InChIKey of 1-(4-ethoxypiperidine-1-carbonyl)azepane-2-carboxylic acid?
The InChIKey is RBGUDDJCUXKIFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O4/c1-2-21-12-7-10-16(11-8-12)15(20)17-9-5-3-4-6-13(17)14(18)19/h12-13H,2-11H2,1H3,(H,18,19).
What are the key properties of 1-(4-ethoxypiperidine-1-carbonyl)azepane-2-carboxylic acid?
1-(4-ethoxypiperidine-1-carbonyl)azepane-2-carboxylic acid has a molecular weight of 298.38 g/mol, XLogP of 1.94, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxypiperidine-1-carbonyl)azepane-2-carboxylic acid is sourced from PubChem (CID 64564479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).