6-[(3-methoxy-3-oxopropyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid

C12H17NO5 — CID 43222523

IUPAC6-[(3-methoxy-3-oxopropyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCOC(=O)CCNC(=O)C1CC=CCC1C(=O)O
InChIInChI=1S/C12H17NO5/c1-18-10(14)6-7-13-11(15)8-4-2-3-5-9(8)12(16)17/h2-3,8-9H,4-7H2,1H3,(H,13,15)(H,16,17)
InChIKeyDVJAICJSFQASSI-UHFFFAOYSA-N
MW255.27 g/mol
LogP0.33
Rot. Bonds5

About 6-[(3-methoxy-3-oxopropyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid

6-[(3-methoxy-3-oxopropyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 43222523) has the molecular formula C12H17NO5 and a molecular weight of 255.27 g/mol. Its IUPAC name is 6-[(3-methoxy-3-oxopropyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-[(3-methoxy-3-oxopropyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID43222523
Molecular FormulaC12H17NO5
Molecular Weight255.27 g/mol
Exact Mass255.11
IUPAC Name6-[(3-methoxy-3-oxopropyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCOC(=O)CCNC(=O)C1CC=CCC1C(=O)O
InChIInChI=1S/C12H17NO5/c1-18-10(14)6-7-13-11(15)8-4-2-3-5-9(8)12(16)17/h2-3,8-9H,4-7H2,1H3,(H,13,15)(H,16,17)
InChIKeyDVJAICJSFQASSI-UHFFFAOYSA-N
XLogP0.33
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 50.33
H-Bond Donors ≤ 52
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-[[3-(methylamino)-3-oxopropyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 104962335
(1R,6R)-6-[(3-amino-3-oxopropyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 93241610
(1S,6R)-6-[[3-(dimethylamino)-3-oxopropyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 93356353
6-(3-carboxypropylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 54868731
(1S,6R)-6-[[3-(2-methylpropylamino)-3-oxopropyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 104962692
(1R,6S)-6-(ethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 40538429
6-(pentylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 4055137
6-(3-methylbutylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 43396390
(1S,6S)-6-(hexylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 40579321
6-(2-carbamoyloxyethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 83202392
6-[(2-methoxy-2-methylpropyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 113257190
(1S,6R)-6-[2-(diethylamino)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 39202618

Frequently Asked Questions

What is the IUPAC name of 6-[(3-methoxy-3-oxopropyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-[(3-methoxy-3-oxopropyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 43222523) is 6-[(3-methoxy-3-oxopropyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-[(3-methoxy-3-oxopropyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-[(3-methoxy-3-oxopropyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid is COC(=O)CCNC(=O)C1CC=CCC1C(=O)O.
What is the InChIKey of 6-[(3-methoxy-3-oxopropyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is DVJAICJSFQASSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO5/c1-18-10(14)6-7-13-11(15)8-4-2-3-5-9(8)12(16)17/h2-3,8-9H,4-7H2,1H3,(H,13,15)(H,16,17).
What are the key properties of 6-[(3-methoxy-3-oxopropyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
6-[(3-methoxy-3-oxopropyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 255.27 g/mol, XLogP of 0.33, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-methoxy-3-oxopropyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 43222523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).