1-[2-(oxolan-2-yl)acetyl]azepane-2-carboxylic acid

C13H21NO4 — CID 65156903

IUPAC1-[2-(oxolan-2-yl)acetyl]azepane-2-carboxylic acid
SMILESO=C(O)C1CCCCCN1C(=O)CC1CCCO1
InChIInChI=1S/C13H21NO4/c15-12(9-10-5-4-8-18-10)14-7-3-1-2-6-11(14)13(16)17/h10-11H,1-9H2,(H,16,17)
InChIKeyRZOIJUBVQZLGHB-UHFFFAOYSA-N
MW255.31 g/mol
LogP1.41
Rot. Bonds3

About 1-[2-(oxolan-2-yl)acetyl]azepane-2-carboxylic acid

1-[2-(oxolan-2-yl)acetyl]azepane-2-carboxylic acid (PubChem CID 65156903) has the molecular formula C13H21NO4 and a molecular weight of 255.31 g/mol. Its IUPAC name is 1-[2-(oxolan-2-yl)acetyl]azepane-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-(oxolan-2-yl)acetyl]azepane-2-carboxylic acid
PubChem CID65156903
Molecular FormulaC13H21NO4
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Name1-[2-(oxolan-2-yl)acetyl]azepane-2-carboxylic acid
SMILESO=C(O)C1CCCCCN1C(=O)CC1CCCO1
InChIInChI=1S/C13H21NO4/c15-12(9-10-5-4-8-18-10)14-7-3-1-2-6-11(14)13(16)17/h10-11H,1-9H2,(H,16,17)
InChIKeyRZOIJUBVQZLGHB-UHFFFAOYSA-N
XLogP1.41
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-4-[2-[(2R)-oxolan-2-yl]acetyl]morpholine-3-carboxylic acid
CID 124513583
methyl (2R)-1-[2-(oxolan-2-yl)acetyl]piperidine-2-carboxylate
CID 79832834
(2R)-1-[3-[[(2R)-oxolan-2-yl]methoxy]propanoyl]piperidine-2-carboxylic acid
CID 129467409
(2S)-1-[3-[[(2S)-oxolan-2-yl]methoxy]propanoyl]piperidine-2-carboxylic acid
CID 129467574
(2S)-1-[3-(oxolan-2-yl)propanoyl]pyrrolidine-2-carboxylic acid
CID 61136843
4-methyl-1-[2-(oxolan-2-yl)acetyl]piperidine-2-carboxylic acid
CID 114421923
1-[2-(chloromethyl)piperidin-1-yl]-2-(oxolan-2-yl)ethanone
CID 65159488
3-[(2S)-1-[2-[(2S)-oxolan-2-yl]acetyl]piperidin-2-yl]propanoic acid
CID 124512417
1-[2-(1-aminoethyl)piperidin-1-yl]-2-(oxolan-2-yl)ethanone;hydrochloride
CID 119259949
1-[2-[2-(methylamino)ethyl]piperidin-1-yl]-2-(oxolan-2-yl)ethanone
CID 65160147
1-(oxan-2-ylmethyl)piperidine-2-carboxylic acid
CID 43441213
(2R)-1-(2-aminoacetyl)piperidine-2-carboxylic acid
CID 79034620

Frequently Asked Questions

What is the IUPAC name of 1-[2-(oxolan-2-yl)acetyl]azepane-2-carboxylic acid?
The IUPAC name of 1-[2-(oxolan-2-yl)acetyl]azepane-2-carboxylic acid (CID 65156903) is 1-[2-(oxolan-2-yl)acetyl]azepane-2-carboxylic acid.
What is the SMILES notation for 1-[2-(oxolan-2-yl)acetyl]azepane-2-carboxylic acid?
The canonical SMILES for 1-[2-(oxolan-2-yl)acetyl]azepane-2-carboxylic acid is O=C(O)C1CCCCCN1C(=O)CC1CCCO1.
What is the InChIKey of 1-[2-(oxolan-2-yl)acetyl]azepane-2-carboxylic acid?
The InChIKey is RZOIJUBVQZLGHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO4/c15-12(9-10-5-4-8-18-10)14-7-3-1-2-6-11(14)13(16)17/h10-11H,1-9H2,(H,16,17).
What are the key properties of 1-[2-(oxolan-2-yl)acetyl]azepane-2-carboxylic acid?
1-[2-(oxolan-2-yl)acetyl]azepane-2-carboxylic acid has a molecular weight of 255.31 g/mol, XLogP of 1.41, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(oxolan-2-yl)acetyl]azepane-2-carboxylic acid is sourced from PubChem (CID 65156903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).