1-(oxane-4-carbonyl)pyrrolidine-2-carboxylic acid

C11H17NO4 — CID 43209805

IUPAC1-(oxane-4-carbonyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1C(=O)C1CCOCC1
InChIInChI=1S/C11H17NO4/c13-10(8-3-6-16-7-4-8)12-5-1-2-9(12)11(14)15/h8-9H,1-7H2,(H,14,15)
InChIKeyGFDQTBWDXOGJJS-UHFFFAOYSA-N
MW227.26 g/mol
LogP0.49
Rot. Bonds2

About 1-(oxane-4-carbonyl)pyrrolidine-2-carboxylic acid

1-(oxane-4-carbonyl)pyrrolidine-2-carboxylic acid (PubChem CID 43209805) has the molecular formula C11H17NO4 and a molecular weight of 227.26 g/mol. Its IUPAC name is 1-(oxane-4-carbonyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(oxane-4-carbonyl)pyrrolidine-2-carboxylic acid
PubChem CID43209805
Molecular FormulaC11H17NO4
Molecular Weight227.26 g/mol
Exact Mass227.12
IUPAC Name1-(oxane-4-carbonyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1C(=O)C1CCOCC1
InChIInChI=1S/C11H17NO4/c13-10(8-3-6-16-7-4-8)12-5-1-2-9(12)11(14)15/h8-9H,1-7H2,(H,14,15)
InChIKeyGFDQTBWDXOGJJS-UHFFFAOYSA-N
XLogP0.49
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-1-(cyclopentanecarbonyl)pyrrolidine-2-carboxylic acid
CID 28820041
1-(cyclohexanecarbonyl)azocane-2-carboxylic acid
CID 114239738
(2S)-1-(cyclohexanecarbonyl)piperidine-2-carboxylic acid
CID 42083438
1-(cycloheptanecarbonyl)azepane-2-carboxylic acid
CID 64560695
1-(cyclohexanecarbonyl)azepane-2-carboxylic acid
CID 64559163
1-(cyclohept-4-ene-1-carbonyl)pyrrolidine-2-carboxylic acid
CID 136558034
1-(4-aminocyclohexanecarbonyl)pyrrolidine-2-carboxylic acid
CID 61158042
(2R)-1-(4-aminocyclohexanecarbonyl)piperidine-2-carboxylic acid
CID 79034818
(2S)-1-(4-aminocyclohexanecarbonyl)piperidine-2-carboxylic acid
CID 66262956
1-(morpholine-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 61187506
(2S)-1-(2,6-dimethyloxane-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 110835674
1-[4-(difluoromethyl)cyclohexanecarbonyl]pyrrolidine-2-carboxylic acid
CID 136556375

Frequently Asked Questions

What is the IUPAC name of 1-(oxane-4-carbonyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(oxane-4-carbonyl)pyrrolidine-2-carboxylic acid (CID 43209805) is 1-(oxane-4-carbonyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(oxane-4-carbonyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(oxane-4-carbonyl)pyrrolidine-2-carboxylic acid is O=C(O)C1CCCN1C(=O)C1CCOCC1.
What is the InChIKey of 1-(oxane-4-carbonyl)pyrrolidine-2-carboxylic acid?
The InChIKey is GFDQTBWDXOGJJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO4/c13-10(8-3-6-16-7-4-8)12-5-1-2-9(12)11(14)15/h8-9H,1-7H2,(H,14,15).
What are the key properties of 1-(oxane-4-carbonyl)pyrrolidine-2-carboxylic acid?
1-(oxane-4-carbonyl)pyrrolidine-2-carboxylic acid has a molecular weight of 227.26 g/mol, XLogP of 0.49, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxane-4-carbonyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 43209805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).