(1S,6R)-6-[[1-(dimethylamino)cyclobutyl]methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid

C15H24N2O3 — CID 105414269

IUPAC(1S,6R)-6-[[1-(dimethylamino)cyclobutyl]methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCN(C)C1(CNC(=O)[C@@H]2CC=CC[C@@H]2C(=O)O)CCC1
InChIInChI=1S/C15H24N2O3/c1-17(2)15(8-5-9-15)10-16-13(18)11-6-3-4-7-12(11)14(19)20/h3-4,11-12H,5-10H2,1-2H3,(H,16,18)(H,19,20)/t11-,12+/m1/s1
InChIKeyBNSZCMRHJYSBOX-NEPJUHHUSA-N
MW280.37 g/mol
LogP1.25
Rot. Bonds5

About (1S,6R)-6-[[1-(dimethylamino)cyclobutyl]methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid

(1S,6R)-6-[[1-(dimethylamino)cyclobutyl]methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 105414269) has the molecular formula C15H24N2O3 and a molecular weight of 280.37 g/mol. Its IUPAC name is (1S,6R)-6-[[1-(dimethylamino)cyclobutyl]methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,6R)-6-[[1-(dimethylamino)cyclobutyl]methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID105414269
Molecular FormulaC15H24N2O3
Molecular Weight280.37 g/mol
Exact Mass280.18
IUPAC Name(1S,6R)-6-[[1-(dimethylamino)cyclobutyl]methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCN(C)C1(CNC(=O)[C@@H]2CC=CC[C@@H]2C(=O)O)CCC1
InChIInChI=1S/C15H24N2O3/c1-17(2)15(8-5-9-15)10-16-13(18)11-6-3-4-7-12(11)14(19)20/h3-4,11-12H,5-10H2,1-2H3,(H,16,18)(H,19,20)/t11-,12+/m1/s1
InChIKeyBNSZCMRHJYSBOX-NEPJUHHUSA-N
XLogP1.25
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 (1S,6R)-6-[[1-(dimethylamino)cyclobutyl]methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1S,6R)-6-[[1-(dimethylamino)cyclobutyl]methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 105414269) is (1S,6R)-6-[[1-(dimethylamino)cyclobutyl]methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1S,6R)-6-[[1-(dimethylamino)cyclobutyl]methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1S,6R)-6-[[1-(dimethylamino)cyclobutyl]methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid is CN(C)C1(CNC(=O)[C@@H]2CC=CC[C@@H]2C(=O)O)CCC1.
What is the InChIKey of (1S,6R)-6-[[1-(dimethylamino)cyclobutyl]methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is BNSZCMRHJYSBOX-NEPJUHHUSA-N. The full InChI is InChI=1S/C15H24N2O3/c1-17(2)15(8-5-9-15)10-16-13(18)11-6-3-4-7-12(11)14(19)20/h3-4,11-12H,5-10H2,1-2H3,(H,16,18)(H,19,20)/t11-,12+/m1/s1.
What are the key properties of (1S,6R)-6-[[1-(dimethylamino)cyclobutyl]methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid?
(1S,6R)-6-[[1-(dimethylamino)cyclobutyl]methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 280.37 g/mol, XLogP of 1.25, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-6-[[1-(dimethylamino)cyclobutyl]methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 105414269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).