(1S,6R)-6-(3-pyrrolidin-1-ylpropylcarbamoyl)cyclohex-3-ene-1-carboxylic acid

C15H24N2O3 — CID 104962034

IUPAC(1S,6R)-6-(3-pyrrolidin-1-ylpropylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)[C@H]1CC=CC[C@H]1C(=O)NCCCN1CCCC1
InChIInChI=1S/C15H24N2O3/c18-14(12-6-1-2-7-13(12)15(19)20)16-8-5-11-17-9-3-4-10-17/h1-2,12-13H,3-11H2,(H,16,18)(H,19,20)/t12-,13+/m1/s1
InChIKeyJLSYMKHSHFZNKM-OLZOCXBDSA-N
MW280.37 g/mol
LogP1.26
Rot. Bonds6

About (1S,6R)-6-(3-pyrrolidin-1-ylpropylcarbamoyl)cyclohex-3-ene-1-carboxylic acid

(1S,6R)-6-(3-pyrrolidin-1-ylpropylcarbamoyl)cyclohex-3-ene-1-carboxylic acid (PubChem CID 104962034) has the molecular formula C15H24N2O3 and a molecular weight of 280.37 g/mol. Its IUPAC name is (1S,6R)-6-(3-pyrrolidin-1-ylpropylcarbamoyl)cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,6R)-6-(3-pyrrolidin-1-ylpropylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
PubChem CID104962034
Molecular FormulaC15H24N2O3
Molecular Weight280.37 g/mol
Exact Mass280.18
IUPAC Name(1S,6R)-6-(3-pyrrolidin-1-ylpropylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)[C@H]1CC=CC[C@H]1C(=O)NCCCN1CCCC1
InChIInChI=1S/C15H24N2O3/c18-14(12-6-1-2-7-13(12)15(19)20)16-8-5-11-17-9-3-4-10-17/h1-2,12-13H,3-11H2,(H,16,18)(H,19,20)/t12-,13+/m1/s1
InChIKeyJLSYMKHSHFZNKM-OLZOCXBDSA-N
XLogP1.26
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 51.26
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

6-(4-pyrrolidin-1-ylbutylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 82036764
(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
3-(3-piperidin-1-ylpropylcarbamoyl)cyclopentane-1-carboxylic acid
CID 103549965
6-(3-carboxypropylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 54868731
6-(pentylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 4055137
(1S,6S)-6-(hexylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 40579321
6-[3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propylcarbamoyl]cyclohex-3-ene-1-carboxylic acid;hydrochloride
CID 10434667
(1S,6R)-6-(4-methylsulfanylbutylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 104962733
3-pyrrolidin-1-ylpropylcarbamic acid
CID 67998404
(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

Frequently Asked Questions

What is the IUPAC name of (1S,6R)-6-(3-pyrrolidin-1-ylpropylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1S,6R)-6-(3-pyrrolidin-1-ylpropylcarbamoyl)cyclohex-3-ene-1-carboxylic acid (CID 104962034) is (1S,6R)-6-(3-pyrrolidin-1-ylpropylcarbamoyl)cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1S,6R)-6-(3-pyrrolidin-1-ylpropylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1S,6R)-6-(3-pyrrolidin-1-ylpropylcarbamoyl)cyclohex-3-ene-1-carboxylic acid is O=C(O)[C@H]1CC=CC[C@H]1C(=O)NCCCN1CCCC1.
What is the InChIKey of (1S,6R)-6-(3-pyrrolidin-1-ylpropylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
The InChIKey is JLSYMKHSHFZNKM-OLZOCXBDSA-N. The full InChI is InChI=1S/C15H24N2O3/c18-14(12-6-1-2-7-13(12)15(19)20)16-8-5-11-17-9-3-4-10-17/h1-2,12-13H,3-11H2,(H,16,18)(H,19,20)/t12-,13+/m1/s1.
What are the key properties of (1S,6R)-6-(3-pyrrolidin-1-ylpropylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
(1S,6R)-6-(3-pyrrolidin-1-ylpropylcarbamoyl)cyclohex-3-ene-1-carboxylic acid has a molecular weight of 280.37 g/mol, XLogP of 1.26, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-6-(3-pyrrolidin-1-ylpropylcarbamoyl)cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 104962034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).