(1S,6R)-6-(2,2-dimethylmorpholine-4-carbonyl)cyclohex-3-ene-1-carboxylic acid

C14H21NO4 — CID 93204603

IUPAC(1S,6R)-6-(2,2-dimethylmorpholine-4-carbonyl)cyclohex-3-ene-1-carboxylic acid
SMILESCC1(C)CN(C(=O)[C@@H]2CC=CC[C@@H]2C(=O)O)CCO1
InChIInChI=1S/C14H21NO4/c1-14(2)9-15(7-8-19-14)12(16)10-5-3-4-6-11(10)13(17)18/h3-4,10-11H,5-9H2,1-2H3,(H,17,18)/t10-,11+/m1/s1
InChIKeyLAFIYNIWYLXKTN-MNOVXSKESA-N
MW267.32 g/mol
LogP1.29
Rot. Bonds2

About (1S,6R)-6-(2,2-dimethylmorpholine-4-carbonyl)cyclohex-3-ene-1-carboxylic acid

(1S,6R)-6-(2,2-dimethylmorpholine-4-carbonyl)cyclohex-3-ene-1-carboxylic acid (PubChem CID 93204603) has the molecular formula C14H21NO4 and a molecular weight of 267.32 g/mol. Its IUPAC name is (1S,6R)-6-(2,2-dimethylmorpholine-4-carbonyl)cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,6R)-6-(2,2-dimethylmorpholine-4-carbonyl)cyclohex-3-ene-1-carboxylic acid
PubChem CID93204603
Molecular FormulaC14H21NO4
Molecular Weight267.32 g/mol
Exact Mass267.15
IUPAC Name(1S,6R)-6-(2,2-dimethylmorpholine-4-carbonyl)cyclohex-3-ene-1-carboxylic acid
SMILESCC1(C)CN(C(=O)[C@@H]2CC=CC[C@@H]2C(=O)O)CCO1
InChIInChI=1S/C14H21NO4/c1-14(2)9-15(7-8-19-14)12(16)10-5-3-4-6-11(10)13(17)18/h3-4,10-11H,5-9H2,1-2H3,(H,17,18)/t10-,11+/m1/s1
InChIKeyLAFIYNIWYLXKTN-MNOVXSKESA-N
XLogP1.29
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.32
LogP ≤ 51.29
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

6-(2,2-dimethylmorpholine-4-carbonyl)cyclohex-3-ene-1-carboxylic acid
CID 43592570
6-(2,2,6,6-tetramethylmorpholine-4-carbonyl)cyclohex-3-ene-1-carboxylic acid
CID 102743089
3-(2,2-dimethylmorpholine-4-carbonyl)cyclopentane-1-carboxylic acid
CID 103550019
(1R,6R)-6-[(3S,5R)-3,5-dimethylpiperidine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid
CID 124721960
6-(2-ethylmorpholine-4-carbonyl)cyclohex-3-ene-1-carboxylic acid
CID 43562560
(2,2-dimethylmorpholin-4-yl)-(oxolan-2-yl)methanone
CID 51078971
(1S,6R)-6-(piperazine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid
CID 34173784
(2,2-dimethylmorpholin-4-yl)-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride
CID 120623489
(2,2-dimethylmorpholin-4-yl)-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone
CID 120925513
(2R)-cyclohex-4-ene-1,2-dicarboxylic acid
CID 59116144
6-(3,4-dimethoxypyrrolidine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid
CID 103531258
(1S,6R)-6-(4-propylpiperazine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid
CID 30074322

Frequently Asked Questions

What is the IUPAC name of (1S,6R)-6-(2,2-dimethylmorpholine-4-carbonyl)cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1S,6R)-6-(2,2-dimethylmorpholine-4-carbonyl)cyclohex-3-ene-1-carboxylic acid (CID 93204603) is (1S,6R)-6-(2,2-dimethylmorpholine-4-carbonyl)cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1S,6R)-6-(2,2-dimethylmorpholine-4-carbonyl)cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1S,6R)-6-(2,2-dimethylmorpholine-4-carbonyl)cyclohex-3-ene-1-carboxylic acid is CC1(C)CN(C(=O)[C@@H]2CC=CC[C@@H]2C(=O)O)CCO1.
What is the InChIKey of (1S,6R)-6-(2,2-dimethylmorpholine-4-carbonyl)cyclohex-3-ene-1-carboxylic acid?
The InChIKey is LAFIYNIWYLXKTN-MNOVXSKESA-N. The full InChI is InChI=1S/C14H21NO4/c1-14(2)9-15(7-8-19-14)12(16)10-5-3-4-6-11(10)13(17)18/h3-4,10-11H,5-9H2,1-2H3,(H,17,18)/t10-,11+/m1/s1.
What are the key properties of (1S,6R)-6-(2,2-dimethylmorpholine-4-carbonyl)cyclohex-3-ene-1-carboxylic acid?
(1S,6R)-6-(2,2-dimethylmorpholine-4-carbonyl)cyclohex-3-ene-1-carboxylic acid has a molecular weight of 267.32 g/mol, XLogP of 1.29, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-6-(2,2-dimethylmorpholine-4-carbonyl)cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 93204603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).