2-ethyl-1-(1,4-oxazepane-4-carbonyl)pyrrolidine-2-carboxylic acid

C13H22N2O4 — CID 83071222

IUPAC2-ethyl-1-(1,4-oxazepane-4-carbonyl)pyrrolidine-2-carboxylic acid
SMILESCCC1(C(=O)O)CCCN1C(=O)N1CCCOCC1
InChIInChI=1S/C13H22N2O4/c1-2-13(11(16)17)5-3-7-15(13)12(18)14-6-4-9-19-10-8-14/h2-10H2,1H3,(H,16,17)
InChIKeyQYUZHGIWCIVWTP-UHFFFAOYSA-N
MW270.33 g/mol
LogP1.16
Rot. Bonds2

About 2-ethyl-1-(1,4-oxazepane-4-carbonyl)pyrrolidine-2-carboxylic acid

2-ethyl-1-(1,4-oxazepane-4-carbonyl)pyrrolidine-2-carboxylic acid (PubChem CID 83071222) has the molecular formula C13H22N2O4 and a molecular weight of 270.33 g/mol. Its IUPAC name is 2-ethyl-1-(1,4-oxazepane-4-carbonyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name2-ethyl-1-(1,4-oxazepane-4-carbonyl)pyrrolidine-2-carboxylic acid
PubChem CID83071222
Molecular FormulaC13H22N2O4
Molecular Weight270.33 g/mol
Exact Mass270.16
IUPAC Name2-ethyl-1-(1,4-oxazepane-4-carbonyl)pyrrolidine-2-carboxylic acid
SMILESCCC1(C(=O)O)CCCN1C(=O)N1CCCOCC1
InChIInChI=1S/C13H22N2O4/c1-2-13(11(16)17)5-3-7-15(13)12(18)14-6-4-9-19-10-8-14/h2-10H2,1H3,(H,16,17)
InChIKeyQYUZHGIWCIVWTP-UHFFFAOYSA-N
XLogP1.16
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-(1,4-oxazepane-4-carbonyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 2-ethyl-1-(1,4-oxazepane-4-carbonyl)pyrrolidine-2-carboxylic acid (CID 83071222) is 2-ethyl-1-(1,4-oxazepane-4-carbonyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 2-ethyl-1-(1,4-oxazepane-4-carbonyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 2-ethyl-1-(1,4-oxazepane-4-carbonyl)pyrrolidine-2-carboxylic acid is CCC1(C(=O)O)CCCN1C(=O)N1CCCOCC1.
What is the InChIKey of 2-ethyl-1-(1,4-oxazepane-4-carbonyl)pyrrolidine-2-carboxylic acid?
The InChIKey is QYUZHGIWCIVWTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O4/c1-2-13(11(16)17)5-3-7-15(13)12(18)14-6-4-9-19-10-8-14/h2-10H2,1H3,(H,16,17).
What are the key properties of 2-ethyl-1-(1,4-oxazepane-4-carbonyl)pyrrolidine-2-carboxylic acid?
2-ethyl-1-(1,4-oxazepane-4-carbonyl)pyrrolidine-2-carboxylic acid has a molecular weight of 270.33 g/mol, XLogP of 1.16, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-(1,4-oxazepane-4-carbonyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 83071222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).