6-[(2-methoxy-2-methylpropyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid

C13H21NO4 — CID 113257190

IUPAC6-[(2-methoxy-2-methylpropyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCOC(C)(C)CNC(=O)C1CC=CCC1C(=O)O
InChIInChI=1S/C13H21NO4/c1-13(2,18-3)8-14-11(15)9-6-4-5-7-10(9)12(16)17/h4-5,9-10H,6-8H2,1-3H3,(H,14,15)(H,16,17)
InChIKeyARGDYJQLJHMLRH-UHFFFAOYSA-N
MW255.31 g/mol
LogP1.19
Rot. Bonds5

About 6-[(2-methoxy-2-methylpropyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid

6-[(2-methoxy-2-methylpropyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 113257190) has the molecular formula C13H21NO4 and a molecular weight of 255.31 g/mol. Its IUPAC name is 6-[(2-methoxy-2-methylpropyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-[(2-methoxy-2-methylpropyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID113257190
Molecular FormulaC13H21NO4
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Name6-[(2-methoxy-2-methylpropyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCOC(C)(C)CNC(=O)C1CC=CCC1C(=O)O
InChIInChI=1S/C13H21NO4/c1-13(2,18-3)8-14-11(15)9-6-4-5-7-10(9)12(16)17/h4-5,9-10H,6-8H2,1-3H3,(H,14,15)(H,16,17)
InChIKeyARGDYJQLJHMLRH-UHFFFAOYSA-N
XLogP1.19
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 51.19
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

2-[(2-methoxy-2-methylpropyl)carbamoyl]-4-methylcyclopentane-1-carboxylic acid
CID 114391338
(1R,6S)-6-(ethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 40538429
6-[(3-methoxy-3-oxopropyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 43222523
4-[(2-methoxy-2-methylpropyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 104764733
N-(2-methoxy-2-methylpropyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 71987214
6-(2-hydroxypropylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 60662049
(1S,6R)-6-[[(2S)-2-hydroxypropyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 39203617
2-amino-N-(2-methoxy-2-methylpropyl)cycloheptane-1-carboxamide
CID 113266935
N-(2-methoxy-2-methylpropyl)-2-methylpiperidine-3-carboxamide
CID 104761997
6-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 63828896
6-(pentylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 4055137
6-(3-methylbutylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 43396390

Frequently Asked Questions

What is the IUPAC name of 6-[(2-methoxy-2-methylpropyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-[(2-methoxy-2-methylpropyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 113257190) is 6-[(2-methoxy-2-methylpropyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-[(2-methoxy-2-methylpropyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-[(2-methoxy-2-methylpropyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid is COC(C)(C)CNC(=O)C1CC=CCC1C(=O)O.
What is the InChIKey of 6-[(2-methoxy-2-methylpropyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is ARGDYJQLJHMLRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO4/c1-13(2,18-3)8-14-11(15)9-6-4-5-7-10(9)12(16)17/h4-5,9-10H,6-8H2,1-3H3,(H,14,15)(H,16,17).
What are the key properties of 6-[(2-methoxy-2-methylpropyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
6-[(2-methoxy-2-methylpropyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 255.31 g/mol, XLogP of 1.19, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-methoxy-2-methylpropyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 113257190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).