1-[4-(2-hydroxyethyl)piperazine-1-carbonyl]azepane-2-carboxylic acid

C14H25N3O4 — CID 64562334

IUPAC1-[4-(2-hydroxyethyl)piperazine-1-carbonyl]azepane-2-carboxylic acid
SMILESO=C(O)C1CCCCCN1C(=O)N1CCN(CCO)CC1
InChIInChI=1S/C14H25N3O4/c18-11-10-15-6-8-16(9-7-15)14(21)17-5-3-1-2-4-12(17)13(19)20/h12,18H,1-11H2,(H,19,20)
InChIKeyIJXFVOXRSNXZGK-UHFFFAOYSA-N
MW299.37 g/mol
LogP0.05
Rot. Bonds3

About 1-[4-(2-hydroxyethyl)piperazine-1-carbonyl]azepane-2-carboxylic acid

1-[4-(2-hydroxyethyl)piperazine-1-carbonyl]azepane-2-carboxylic acid (PubChem CID 64562334) has the molecular formula C14H25N3O4 and a molecular weight of 299.37 g/mol. Its IUPAC name is 1-[4-(2-hydroxyethyl)piperazine-1-carbonyl]azepane-2-carboxylic acid.

Molecular Properties

Compound Name1-[4-(2-hydroxyethyl)piperazine-1-carbonyl]azepane-2-carboxylic acid
PubChem CID64562334
Molecular FormulaC14H25N3O4
Molecular Weight299.37 g/mol
Exact Mass299.18
IUPAC Name1-[4-(2-hydroxyethyl)piperazine-1-carbonyl]azepane-2-carboxylic acid
SMILESO=C(O)C1CCCCCN1C(=O)N1CCN(CCO)CC1
InChIInChI=1S/C14H25N3O4/c18-11-10-15-6-8-16(9-7-15)14(21)17-5-3-1-2-4-12(17)13(19)20/h12,18H,1-11H2,(H,19,20)
InChIKeyIJXFVOXRSNXZGK-UHFFFAOYSA-N
XLogP0.05
TPSA84.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 50.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-1-[4-(2-hydroxyethyl)-1,4-diazepane-1-carbonyl]pyrrolidine-2-carboxylic acid
CID 107223995
1-(pyrrolidine-1-carbonyl)azocane-2-carboxylic acid
CID 114239747
(2S)-1-(pyrrolidine-1-carbonyl)pyrrolidine-2-carboxylic acid
CID 28509820
1-(4-propan-2-ylpiperazine-1-carbonyl)azepane-2-carboxylic acid
CID 64562136
(3S)-1-[4-(2-hydroxyethyl)piperazine-1-carbonyl]piperidine-3-carboxylic acid
CID 81125571
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
1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)azepane-2-carboxylic acid
CID 115560799
(2R)-1-[4-(hydroxymethyl)piperidine-1-carbonyl]pyrrolidine-2-carboxylic acid
CID 55150786
2-[1-[4-(2-hydroxyethyl)piperazine-1-carbonyl]pyrrolidin-2-yl]acetic acid
CID 61370200
1-(4-ethoxypiperidine-1-carbonyl)azepane-2-carboxylic acid
CID 64564479

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-hydroxyethyl)piperazine-1-carbonyl]azepane-2-carboxylic acid?
The IUPAC name of 1-[4-(2-hydroxyethyl)piperazine-1-carbonyl]azepane-2-carboxylic acid (CID 64562334) is 1-[4-(2-hydroxyethyl)piperazine-1-carbonyl]azepane-2-carboxylic acid.
What is the SMILES notation for 1-[4-(2-hydroxyethyl)piperazine-1-carbonyl]azepane-2-carboxylic acid?
The canonical SMILES for 1-[4-(2-hydroxyethyl)piperazine-1-carbonyl]azepane-2-carboxylic acid is O=C(O)C1CCCCCN1C(=O)N1CCN(CCO)CC1.
What is the InChIKey of 1-[4-(2-hydroxyethyl)piperazine-1-carbonyl]azepane-2-carboxylic acid?
The InChIKey is IJXFVOXRSNXZGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O4/c18-11-10-15-6-8-16(9-7-15)14(21)17-5-3-1-2-4-12(17)13(19)20/h12,18H,1-11H2,(H,19,20).
What are the key properties of 1-[4-(2-hydroxyethyl)piperazine-1-carbonyl]azepane-2-carboxylic acid?
1-[4-(2-hydroxyethyl)piperazine-1-carbonyl]azepane-2-carboxylic acid has a molecular weight of 299.37 g/mol, XLogP of 0.05, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-hydroxyethyl)piperazine-1-carbonyl]azepane-2-carboxylic acid is sourced from PubChem (CID 64562334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).