2-ethyl-1-(oxepan-4-yl)pyrrolidine-2-carboxylic acid

C13H23NO3 — CID 83080819

IUPAC2-ethyl-1-(oxepan-4-yl)pyrrolidine-2-carboxylic acid
SMILESCCC1(C(=O)O)CCCN1C1CCCOCC1
InChIInChI=1S/C13H23NO3/c1-2-13(12(15)16)7-4-8-14(13)11-5-3-9-17-10-6-11/h11H,2-10H2,1H3,(H,15,16)
InChIKeyCUTUPAMGUAAQML-UHFFFAOYSA-N
MW241.33 g/mol
LogP1.88
Rot. Bonds3

About 2-ethyl-1-(oxepan-4-yl)pyrrolidine-2-carboxylic acid

2-ethyl-1-(oxepan-4-yl)pyrrolidine-2-carboxylic acid (PubChem CID 83080819) has the molecular formula C13H23NO3 and a molecular weight of 241.33 g/mol. Its IUPAC name is 2-ethyl-1-(oxepan-4-yl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name2-ethyl-1-(oxepan-4-yl)pyrrolidine-2-carboxylic acid
PubChem CID83080819
Molecular FormulaC13H23NO3
Molecular Weight241.33 g/mol
Exact Mass241.17
IUPAC Name2-ethyl-1-(oxepan-4-yl)pyrrolidine-2-carboxylic acid
SMILESCCC1(C(=O)O)CCCN1C1CCCOCC1
InChIInChI=1S/C13H23NO3/c1-2-13(12(15)16)7-4-8-14(13)11-5-3-9-17-10-6-11/h11H,2-10H2,1H3,(H,15,16)
InChIKeyCUTUPAMGUAAQML-UHFFFAOYSA-N
XLogP1.88
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-ethyl-1-(4-ethylcycloheptyl)pyrrolidine-2-carboxylic acid
CID 83080208
1-cyclopentyl-2-propylpyrrolidine-2-carboxylic acid
CID 106978679
2-ethyl-1-(3-methylsulfonylcyclohexyl)pyrrolidine-2-carboxylic acid
CID 83080272
2-ethyl-1-(oxolane-3-carbonyl)pyrrolidine-2-carboxylic acid
CID 83075884
3-ethyl-1-(oxan-4-yl)piperidine-3-carboxylic acid
CID 63936052
2-ethyl-1-[methyl(oxan-4-ylmethyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 83064847
1-(oxepan-4-yl)-3-propylpyrrolidine-3-carboxylic acid
CID 65080564
2-ethyl-1-(1,4-oxazepane-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 83071222
(2R)-2-ethylpyrrolidine-1,2-dicarboxylic acid
CID 91369752
2-ethyl-1-(5-methyloxolane-2-carbonyl)pyrrolidine-2-carboxylic acid
CID 83076202
1-(3-cyclopentylpropanoyl)-2-ethylpyrrolidine-2-carboxylic acid
CID 83075961
1-[(2S)-2-amino-3-cyclopropylpropanoyl]-2-ethylpyrrolidine-2-carboxylic acid
CID 112735416

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-(oxepan-4-yl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 2-ethyl-1-(oxepan-4-yl)pyrrolidine-2-carboxylic acid (CID 83080819) is 2-ethyl-1-(oxepan-4-yl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 2-ethyl-1-(oxepan-4-yl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 2-ethyl-1-(oxepan-4-yl)pyrrolidine-2-carboxylic acid is CCC1(C(=O)O)CCCN1C1CCCOCC1.
What is the InChIKey of 2-ethyl-1-(oxepan-4-yl)pyrrolidine-2-carboxylic acid?
The InChIKey is CUTUPAMGUAAQML-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO3/c1-2-13(12(15)16)7-4-8-14(13)11-5-3-9-17-10-6-11/h11H,2-10H2,1H3,(H,15,16).
What are the key properties of 2-ethyl-1-(oxepan-4-yl)pyrrolidine-2-carboxylic acid?
2-ethyl-1-(oxepan-4-yl)pyrrolidine-2-carboxylic acid has a molecular weight of 241.33 g/mol, XLogP of 1.88, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-(oxepan-4-yl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 83080819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).