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

C14H22N2O4 — CID 104962048

IUPAC(1S,6R)-6-[[2-(dimethylamino)-2-oxoethyl]-ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCCN(CC(=O)N(C)C)C(=O)[C@@H]1CC=CC[C@@H]1C(=O)O
InChIInChI=1S/C14H22N2O4/c1-4-16(9-12(17)15(2)3)13(18)10-7-5-6-8-11(10)14(19)20/h5-6,10-11H,4,7-9H2,1-3H3,(H,19,20)/t10-,11+/m1/s1
InChIKeyWPJPGUZGUQKTFH-MNOVXSKESA-N
MW282.34 g/mol
LogP0.59
Rot. Bonds5

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

(1S,6R)-6-[[2-(dimethylamino)-2-oxoethyl]-ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 104962048) has the molecular formula C14H22N2O4 and a molecular weight of 282.34 g/mol. Its IUPAC name is (1S,6R)-6-[[2-(dimethylamino)-2-oxoethyl]-ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,6R)-6-[[2-(dimethylamino)-2-oxoethyl]-ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID104962048
Molecular FormulaC14H22N2O4
Molecular Weight282.34 g/mol
Exact Mass282.16
IUPAC Name(1S,6R)-6-[[2-(dimethylamino)-2-oxoethyl]-ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCCN(CC(=O)N(C)C)C(=O)[C@@H]1CC=CC[C@@H]1C(=O)O
InChIInChI=1S/C14H22N2O4/c1-4-16(9-12(17)15(2)3)13(18)10-7-5-6-8-11(10)14(19)20/h5-6,10-11H,4,7-9H2,1-3H3,(H,19,20)/t10-,11+/m1/s1
InChIKeyWPJPGUZGUQKTFH-MNOVXSKESA-N
XLogP0.59
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1S,6S)-6-(diethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 36690462
6-[ethyl(2,2,2-trifluoroethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 55011704
(1S,6R)-6-(dibutylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 7030737
(1S,6R)-6-[(2-ethoxy-2-oxoethyl)-propylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 104962318
6-[methyl(pentan-3-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 43570957
6-[ethyl(oxolan-3-ylmethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 60950820
(1S,6R)-6-[bis(prop-2-enyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 104961983
(1S,6R)-6-[(2-methoxy-2-oxoethyl)-methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 93379056
(2R)-cyclohex-4-ene-1,2-dicarboxylic acid
CID 59116144
6-[cyclopropyl-(2-ethoxy-2-oxoethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 60950323
(1S,6R)-6-[cyclopropyl-(2-ethoxy-2-oxoethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 104962226
(1S,6R)-6-[[3-(dimethylamino)-3-oxopropyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 93356353

Frequently Asked Questions

What is the IUPAC name of (1S,6R)-6-[[2-(dimethylamino)-2-oxoethyl]-ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1S,6R)-6-[[2-(dimethylamino)-2-oxoethyl]-ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 104962048) is (1S,6R)-6-[[2-(dimethylamino)-2-oxoethyl]-ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1S,6R)-6-[[2-(dimethylamino)-2-oxoethyl]-ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1S,6R)-6-[[2-(dimethylamino)-2-oxoethyl]-ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid is CCN(CC(=O)N(C)C)C(=O)[C@@H]1CC=CC[C@@H]1C(=O)O.
What is the InChIKey of (1S,6R)-6-[[2-(dimethylamino)-2-oxoethyl]-ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is WPJPGUZGUQKTFH-MNOVXSKESA-N. The full InChI is InChI=1S/C14H22N2O4/c1-4-16(9-12(17)15(2)3)13(18)10-7-5-6-8-11(10)14(19)20/h5-6,10-11H,4,7-9H2,1-3H3,(H,19,20)/t10-,11+/m1/s1.
What are the key properties of (1S,6R)-6-[[2-(dimethylamino)-2-oxoethyl]-ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid?
(1S,6R)-6-[[2-(dimethylamino)-2-oxoethyl]-ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 282.34 g/mol, XLogP of 0.59, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-6-[[2-(dimethylamino)-2-oxoethyl]-ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 104962048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).