(1S,6R)-6-[(2-ethoxy-2-oxoethyl)-propylcarbamoyl]cyclohex-3-ene-1-carboxylic acid

C15H23NO5 — CID 104962318

IUPAC(1S,6R)-6-[(2-ethoxy-2-oxoethyl)-propylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCCCN(CC(=O)OCC)C(=O)[C@@H]1CC=CC[C@@H]1C(=O)O
InChIInChI=1S/C15H23NO5/c1-3-9-16(10-13(17)21-4-2)14(18)11-7-5-6-8-12(11)15(19)20/h5-6,11-12H,3-4,7-10H2,1-2H3,(H,19,20)/t11-,12+/m1/s1
InChIKeyFKDJEQJPYSXGCL-NEPJUHHUSA-N
MW297.35 g/mol
LogP1.46
Rot. Bonds7

About (1S,6R)-6-[(2-ethoxy-2-oxoethyl)-propylcarbamoyl]cyclohex-3-ene-1-carboxylic acid

(1S,6R)-6-[(2-ethoxy-2-oxoethyl)-propylcarbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 104962318) has the molecular formula C15H23NO5 and a molecular weight of 297.35 g/mol. Its IUPAC name is (1S,6R)-6-[(2-ethoxy-2-oxoethyl)-propylcarbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,6R)-6-[(2-ethoxy-2-oxoethyl)-propylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID104962318
Molecular FormulaC15H23NO5
Molecular Weight297.35 g/mol
Exact Mass297.16
IUPAC Name(1S,6R)-6-[(2-ethoxy-2-oxoethyl)-propylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCCCN(CC(=O)OCC)C(=O)[C@@H]1CC=CC[C@@H]1C(=O)O
InChIInChI=1S/C15H23NO5/c1-3-9-16(10-13(17)21-4-2)14(18)11-7-5-6-8-12(11)15(19)20/h5-6,11-12H,3-4,7-10H2,1-2H3,(H,19,20)/t11-,12+/m1/s1
InChIKeyFKDJEQJPYSXGCL-NEPJUHHUSA-N
XLogP1.46
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1S,6R)-6-[cyclopropyl-(2-ethoxy-2-oxoethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 104962226
6-[cyclopropyl-(2-ethoxy-2-oxoethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 60950323
ethyl 2-[(4-methylcyclohexanecarbonyl)-propylamino]acetate
CID 79005878
(1S,6R)-6-(dibutylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 7030737
(1S,6S)-6-(diethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 36690462
(1S,6R)-6-[[2-(dimethylamino)-2-oxoethyl]-ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 104962048
cis-(1S,2R)-2-[(2-methoxy-2-oxoethyl)-propylcarbamoyl]cyclopropane-1-carboxylic acid
CID 93378256
ethyl 2-[(4-methylpiperidine-1-carbonyl)-propylamino]acetate
CID 79162765
2-[(2-ethoxy-2-oxoethyl)-(2-methoxyethyl)carbamoyl]cyclopentane-1-carboxylic acid
CID 103978387
ethyl 2-[bicyclo[3.1.0]hexane-6-carbonyl(propyl)amino]acetate
CID 79796106
(1S,6R)-6-[butyl(2,2,2-trifluoroethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 104962177
6-[butyl(2,2,2-trifluoroethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 60949932

Frequently Asked Questions

What is the IUPAC name of (1S,6R)-6-[(2-ethoxy-2-oxoethyl)-propylcarbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1S,6R)-6-[(2-ethoxy-2-oxoethyl)-propylcarbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 104962318) is (1S,6R)-6-[(2-ethoxy-2-oxoethyl)-propylcarbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1S,6R)-6-[(2-ethoxy-2-oxoethyl)-propylcarbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1S,6R)-6-[(2-ethoxy-2-oxoethyl)-propylcarbamoyl]cyclohex-3-ene-1-carboxylic acid is CCCN(CC(=O)OCC)C(=O)[C@@H]1CC=CC[C@@H]1C(=O)O.
What is the InChIKey of (1S,6R)-6-[(2-ethoxy-2-oxoethyl)-propylcarbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is FKDJEQJPYSXGCL-NEPJUHHUSA-N. The full InChI is InChI=1S/C15H23NO5/c1-3-9-16(10-13(17)21-4-2)14(18)11-7-5-6-8-12(11)15(19)20/h5-6,11-12H,3-4,7-10H2,1-2H3,(H,19,20)/t11-,12+/m1/s1.
What are the key properties of (1S,6R)-6-[(2-ethoxy-2-oxoethyl)-propylcarbamoyl]cyclohex-3-ene-1-carboxylic acid?
(1S,6R)-6-[(2-ethoxy-2-oxoethyl)-propylcarbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 297.35 g/mol, XLogP of 1.46, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-6-[(2-ethoxy-2-oxoethyl)-propylcarbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 104962318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).