3-[2-ethoxyethyl(methyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C14H21NO4 — CID 81059276

IUPAC3-[2-ethoxyethyl(methyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCCOCCN(C)C(=O)C1C2C=CC(C2)C1C(=O)O
InChIInChI=1S/C14H21NO4/c1-3-19-7-6-15(2)13(16)11-9-4-5-10(8-9)12(11)14(17)18/h4-5,9-12H,3,6-8H2,1-2H3,(H,17,18)
InChIKeyNKBPUTPGGJWUIJ-UHFFFAOYSA-N
MW267.32 g/mol
LogP1.00
Rot. Bonds6

About 3-[2-ethoxyethyl(methyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

3-[2-ethoxyethyl(methyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 81059276) has the molecular formula C14H21NO4 and a molecular weight of 267.32 g/mol. Its IUPAC name is 3-[2-ethoxyethyl(methyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-[2-ethoxyethyl(methyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID81059276
Molecular FormulaC14H21NO4
Molecular Weight267.32 g/mol
Exact Mass267.15
IUPAC Name3-[2-ethoxyethyl(methyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCCOCCN(C)C(=O)C1C2C=CC(C2)C1C(=O)O
InChIInChI=1S/C14H21NO4/c1-3-19-7-6-15(2)13(16)11-9-4-5-10(8-9)12(11)14(17)18/h4-5,9-12H,3,6-8H2,1-2H3,(H,17,18)
InChIKeyNKBPUTPGGJWUIJ-UHFFFAOYSA-N
XLogP1.00
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.32
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[methyl(2-propan-2-yloxyethyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 81058582
(1R,2S,3R,4R)-3-(dimethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98151063
(1R,2R,3S,4R)-3-(dipropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124680955
(1S,2R,3R,4R)-3-[bis(2-methoxyethyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 50904089
3-[[2-(ethylamino)-2-oxoethyl]-methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 60948484
(1R,2S,3S,4S)-3-(dibutylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 51419039
3-[2-ethoxyethyl(methyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 81061705
2-[2-ethoxyethyl(methyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 81059586
(1R,2S,3R,4R)-3-(dipentylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98298333
(1S,2S,3S,4R)-3-ethoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 13005433
3-(dioctylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 58722608
3-[propan-2-yl(propyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 43269308

Frequently Asked Questions

What is the IUPAC name of 3-[2-ethoxyethyl(methyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 3-[2-ethoxyethyl(methyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 81059276) is 3-[2-ethoxyethyl(methyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 3-[2-ethoxyethyl(methyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 3-[2-ethoxyethyl(methyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is CCOCCN(C)C(=O)C1C2C=CC(C2)C1C(=O)O.
What is the InChIKey of 3-[2-ethoxyethyl(methyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is NKBPUTPGGJWUIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4/c1-3-19-7-6-15(2)13(16)11-9-4-5-10(8-9)12(11)14(17)18/h4-5,9-12H,3,6-8H2,1-2H3,(H,17,18).
What are the key properties of 3-[2-ethoxyethyl(methyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
3-[2-ethoxyethyl(methyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 267.32 g/mol, XLogP of 1.00, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-ethoxyethyl(methyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 81059276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).