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

C13H20N2O4 — CID 93356353

IUPAC(1S,6R)-6-[[3-(dimethylamino)-3-oxopropyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCN(C)C(=O)CCNC(=O)[C@@H]1CC=CC[C@@H]1C(=O)O
InChIInChI=1S/C13H20N2O4/c1-15(2)11(16)7-8-14-12(17)9-5-3-4-6-10(9)13(18)19/h3-4,9-10H,5-8H2,1-2H3,(H,14,17)(H,18,19)/t9-,10+/m1/s1
InChIKeyUWRZRRVPPPVJMD-ZJUUUORDSA-N
MW268.31 g/mol
LogP0.25
Rot. Bonds5

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

(1S,6R)-6-[[3-(dimethylamino)-3-oxopropyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 93356353) has the molecular formula C13H20N2O4 and a molecular weight of 268.31 g/mol. Its IUPAC name is (1S,6R)-6-[[3-(dimethylamino)-3-oxopropyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,6R)-6-[[3-(dimethylamino)-3-oxopropyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID93356353
Molecular FormulaC13H20N2O4
Molecular Weight268.31 g/mol
Exact Mass268.14
IUPAC Name(1S,6R)-6-[[3-(dimethylamino)-3-oxopropyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCN(C)C(=O)CCNC(=O)[C@@H]1CC=CC[C@@H]1C(=O)O
InChIInChI=1S/C13H20N2O4/c1-15(2)11(16)7-8-14-12(17)9-5-3-4-6-10(9)13(18)19/h3-4,9-10H,5-8H2,1-2H3,(H,14,17)(H,18,19)/t9-,10+/m1/s1
InChIKeyUWRZRRVPPPVJMD-ZJUUUORDSA-N
XLogP0.25
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 50.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-[(3-methoxy-3-oxopropyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 43222523
(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
6-(3-carboxypropylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 54868731
(1S,6R)-6-[2-(diethylamino)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 39202618
(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-(3-methylbutylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 43396390
6-(pentylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 4055137
(1S,6S)-6-(hexylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 40579321
6-[3-(diethylamino)propylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 43396446
(1S,6R)-6-(4-methylsulfanylbutylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 104962733

Frequently Asked Questions

What is the IUPAC name of (1S,6R)-6-[[3-(dimethylamino)-3-oxopropyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1S,6R)-6-[[3-(dimethylamino)-3-oxopropyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 93356353) is (1S,6R)-6-[[3-(dimethylamino)-3-oxopropyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1S,6R)-6-[[3-(dimethylamino)-3-oxopropyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1S,6R)-6-[[3-(dimethylamino)-3-oxopropyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid is CN(C)C(=O)CCNC(=O)[C@@H]1CC=CC[C@@H]1C(=O)O.
What is the InChIKey of (1S,6R)-6-[[3-(dimethylamino)-3-oxopropyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is UWRZRRVPPPVJMD-ZJUUUORDSA-N. The full InChI is InChI=1S/C13H20N2O4/c1-15(2)11(16)7-8-14-12(17)9-5-3-4-6-10(9)13(18)19/h3-4,9-10H,5-8H2,1-2H3,(H,14,17)(H,18,19)/t9-,10+/m1/s1.
What are the key properties of (1S,6R)-6-[[3-(dimethylamino)-3-oxopropyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
(1S,6R)-6-[[3-(dimethylamino)-3-oxopropyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 268.31 g/mol, XLogP of 0.25, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-6-[[3-(dimethylamino)-3-oxopropyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 93356353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).