6-(4-pyrrolidin-1-ylbutylcarbamoyl)cyclohex-3-ene-1-carboxylic acid

C16H26N2O3 — CID 82036764

IUPAC6-(4-pyrrolidin-1-ylbutylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)C1CC=CCC1C(=O)NCCCCN1CCCC1
InChIInChI=1S/C16H26N2O3/c19-15(13-7-1-2-8-14(13)16(20)21)17-9-3-4-10-18-11-5-6-12-18/h1-2,13-14H,3-12H2,(H,17,19)(H,20,21)
InChIKeyAROQVAJWCBDKSF-UHFFFAOYSA-N
MW294.39 g/mol
LogP1.65
Rot. Bonds7

About 6-(4-pyrrolidin-1-ylbutylcarbamoyl)cyclohex-3-ene-1-carboxylic acid

6-(4-pyrrolidin-1-ylbutylcarbamoyl)cyclohex-3-ene-1-carboxylic acid (PubChem CID 82036764) has the molecular formula C16H26N2O3 and a molecular weight of 294.39 g/mol. Its IUPAC name is 6-(4-pyrrolidin-1-ylbutylcarbamoyl)cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-(4-pyrrolidin-1-ylbutylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
PubChem CID82036764
Molecular FormulaC16H26N2O3
Molecular Weight294.39 g/mol
Exact Mass294.19
IUPAC Name6-(4-pyrrolidin-1-ylbutylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)C1CC=CCC1C(=O)NCCCCN1CCCC1
InChIInChI=1S/C16H26N2O3/c19-15(13-7-1-2-8-14(13)16(20)21)17-9-3-4-10-18-11-5-6-12-18/h1-2,13-14H,3-12H2,(H,17,19)(H,20,21)
InChIKeyAROQVAJWCBDKSF-UHFFFAOYSA-N
XLogP1.65
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1S,6R)-6-(3-pyrrolidin-1-ylpropylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 104962034
(1S,6R)-6-(2-piperidin-1-ylethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 104962309
2-(3-pyrrolidin-1-ylpropylcarbamoyl)cyclohexane-1-carboxylic acid
CID 43579840
6-(pentylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 4055137
(1S,6S)-6-(hexylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 40579321
6-(3-carboxypropylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 54868731
(1S,6R)-6-(4-methylsulfanylbutylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 104962733
3-(3-piperidin-1-ylpropylcarbamoyl)cyclopentane-1-carboxylic acid
CID 103549965
(1S,6R)-6-[3-(2-hydroxyethoxy)propylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 114171113
6-[3-(2-hydroxyethoxy)propylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 106305133
6-[3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propylcarbamoyl]cyclohex-3-ene-1-carboxylic acid;hydrochloride
CID 10434667
(1R,6R)-6-[(3-amino-3-oxopropyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 93241610

Frequently Asked Questions

What is the IUPAC name of 6-(4-pyrrolidin-1-ylbutylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-(4-pyrrolidin-1-ylbutylcarbamoyl)cyclohex-3-ene-1-carboxylic acid (CID 82036764) is 6-(4-pyrrolidin-1-ylbutylcarbamoyl)cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-(4-pyrrolidin-1-ylbutylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-(4-pyrrolidin-1-ylbutylcarbamoyl)cyclohex-3-ene-1-carboxylic acid is O=C(O)C1CC=CCC1C(=O)NCCCCN1CCCC1.
What is the InChIKey of 6-(4-pyrrolidin-1-ylbutylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
The InChIKey is AROQVAJWCBDKSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O3/c19-15(13-7-1-2-8-14(13)16(20)21)17-9-3-4-10-18-11-5-6-12-18/h1-2,13-14H,3-12H2,(H,17,19)(H,20,21).
What are the key properties of 6-(4-pyrrolidin-1-ylbutylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
6-(4-pyrrolidin-1-ylbutylcarbamoyl)cyclohex-3-ene-1-carboxylic acid has a molecular weight of 294.39 g/mol, XLogP of 1.65, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-pyrrolidin-1-ylbutylcarbamoyl)cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 82036764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).