6-(pyrrolidine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid

C12H17NO3 — CID 645904

IUPAC6-(pyrrolidine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)C1CC=CCC1C(=O)N1CCCC1
InChIInChI=1S/C12H17NO3/c14-11(13-7-3-4-8-13)9-5-1-2-6-10(9)12(15)16/h1-2,9-10H,3-8H2,(H,15,16)
InChIKeyMFFWEFPNGDBSLN-UHFFFAOYSA-N
MW223.27 g/mol
LogP1.28
Rot. Bonds2

About 6-(pyrrolidine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid

6-(pyrrolidine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid (PubChem CID 645904) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is 6-(pyrrolidine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-(pyrrolidine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid
PubChem CID645904
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Name6-(pyrrolidine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)C1CC=CCC1C(=O)N1CCCC1
InChIInChI=1S/C12H17NO3/c14-11(13-7-3-4-8-13)9-5-1-2-6-10(9)12(15)16/h1-2,9-10H,3-8H2,(H,15,16)
InChIKeyMFFWEFPNGDBSLN-UHFFFAOYSA-N
XLogP1.28
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(pyrrolidine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-(pyrrolidine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid (CID 645904) is 6-(pyrrolidine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-(pyrrolidine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-(pyrrolidine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid is O=C(O)C1CC=CCC1C(=O)N1CCCC1.
What is the InChIKey of 6-(pyrrolidine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid?
The InChIKey is MFFWEFPNGDBSLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3/c14-11(13-7-3-4-8-13)9-5-1-2-6-10(9)12(15)16/h1-2,9-10H,3-8H2,(H,15,16).
What are the key properties of 6-(pyrrolidine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid?
6-(pyrrolidine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid has a molecular weight of 223.27 g/mol, XLogP of 1.28, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(pyrrolidine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 645904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).