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

C12H18N2O3 — CID 62068915

IUPAC6-(3-aminopyrrolidine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid
SMILESNC1CCN(C(=O)C2CC=CCC2C(=O)O)C1
InChIInChI=1S/C12H18N2O3/c13-8-5-6-14(7-8)11(15)9-3-1-2-4-10(9)12(16)17/h1-2,8-10H,3-7,13H2,(H,16,17)
InChIKeyGJMNAKZYLWUYQA-UHFFFAOYSA-N
MW238.29 g/mol
LogP0.21
Rot. Bonds2

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

6-(3-aminopyrrolidine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid (PubChem CID 62068915) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is 6-(3-aminopyrrolidine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-(3-aminopyrrolidine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid
PubChem CID62068915
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Name6-(3-aminopyrrolidine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid
SMILESNC1CCN(C(=O)C2CC=CCC2C(=O)O)C1
InChIInChI=1S/C12H18N2O3/c13-8-5-6-14(7-8)11(15)9-3-1-2-4-10(9)12(16)17/h1-2,8-10H,3-7,13H2,(H,16,17)
InChIKeyGJMNAKZYLWUYQA-UHFFFAOYSA-N
XLogP0.21
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 50.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1S,6R)-6-(9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)cyclohex-3-ene-1-carboxylic acid
CID 104962540
6-[3-(hydroxymethyl)azetidine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid
CID 107214663
(1R,6R)-6-[(3S,5R)-3,5-dimethylpiperidine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid
CID 124721960
(1S,6R)-6-[4-(trifluoromethyl)piperidine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid
CID 104962511
(1S,6R)-6-[4-(methoxymethyl)piperidine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid
CID 104962457
(1S,6R)-6-(piperazine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid
CID 34173784
(3R)-3-aminopyrrolidine-1-carboxylic acid
CID 15336894
(1S,6R)-6-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carbonyl)cyclohex-3-ene-1-carboxylic acid
CID 104962647
(2R)-cyclohex-4-ene-1,2-dicarboxylic acid
CID 59116144
6-(3,4-dimethoxypyrrolidine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid
CID 103531258
[(3R)-3-aminopyrrolidin-1-yl]-[(3S,4S)-4-methylpyrrolidin-3-yl]methanone;hydrochloride
CID 130804817
(3-aminopyrrolidin-1-yl)-(2-bicyclo[2.2.1]hept-5-enyl)methanone
CID 62068890

Frequently Asked Questions

What is the IUPAC name of 6-(3-aminopyrrolidine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-(3-aminopyrrolidine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid (CID 62068915) is 6-(3-aminopyrrolidine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-(3-aminopyrrolidine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-(3-aminopyrrolidine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid is NC1CCN(C(=O)C2CC=CCC2C(=O)O)C1.
What is the InChIKey of 6-(3-aminopyrrolidine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid?
The InChIKey is GJMNAKZYLWUYQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3/c13-8-5-6-14(7-8)11(15)9-3-1-2-4-10(9)12(16)17/h1-2,8-10H,3-7,13H2,(H,16,17).
What are the key properties of 6-(3-aminopyrrolidine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid?
6-(3-aminopyrrolidine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid has a molecular weight of 238.29 g/mol, XLogP of 0.21, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-aminopyrrolidine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 62068915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).