3-[[2-(ethylamino)-2-oxoethyl]-methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C14H20N2O4 — CID 60948484

IUPAC3-[[2-(ethylamino)-2-oxoethyl]-methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCCNC(=O)CN(C)C(=O)C1C2C=CC(C2)C1C(=O)O
InChIInChI=1S/C14H20N2O4/c1-3-15-10(17)7-16(2)13(18)11-8-4-5-9(6-8)12(11)14(19)20/h4-5,8-9,11-12H,3,6-7H2,1-2H3,(H,15,17)(H,19,20)
InChIKeyUQMXQPHOLPOBMZ-UHFFFAOYSA-N
MW280.32 g/mol
LogP0.10
Rot. Bonds5

About 3-[[2-(ethylamino)-2-oxoethyl]-methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

3-[[2-(ethylamino)-2-oxoethyl]-methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 60948484) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is 3-[[2-(ethylamino)-2-oxoethyl]-methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-[[2-(ethylamino)-2-oxoethyl]-methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID60948484
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Name3-[[2-(ethylamino)-2-oxoethyl]-methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCCNC(=O)CN(C)C(=O)C1C2C=CC(C2)C1C(=O)O
InChIInChI=1S/C14H20N2O4/c1-3-15-10(17)7-16(2)13(18)11-8-4-5-9(6-8)12(11)14(19)20/h4-5,8-9,11-12H,3,6-7H2,1-2H3,(H,15,17)(H,19,20)
InChIKeyUQMXQPHOLPOBMZ-UHFFFAOYSA-N
XLogP0.10
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 50.10
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

(1R,2S,3R,4R)-3-(dimethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98151063
3-[2-ethoxyethyl(methyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 81059276
4-amino-N-[2-(ethylamino)-2-oxoethyl]-N-methylcyclopent-2-ene-1-carboxamide
CID 79210568
(1R,2R,3R,4R)-3-[[(2S)-butan-2-yl]-[(2R)-butan-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124717305
(1R,2R,3S,4R)-3-(dipropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124680955
(1R,2S,3R,4R)-3-[bis(carboxymethyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98618799
3-[methyl(2-propan-2-yloxyethyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 81058582
(1R,2S,3S,4S)-3-(dibutylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 51419039
3-[2-(dimethylamino)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 43529360
bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid;carbon monoxide
CID 88516165
bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid;silver
CID 58884336
(1R,2S,3R,4R)-3-(dipentylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98298333

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(ethylamino)-2-oxoethyl]-methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 3-[[2-(ethylamino)-2-oxoethyl]-methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 60948484) is 3-[[2-(ethylamino)-2-oxoethyl]-methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 3-[[2-(ethylamino)-2-oxoethyl]-methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 3-[[2-(ethylamino)-2-oxoethyl]-methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is CCNC(=O)CN(C)C(=O)C1C2C=CC(C2)C1C(=O)O.
What is the InChIKey of 3-[[2-(ethylamino)-2-oxoethyl]-methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is UQMXQPHOLPOBMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4/c1-3-15-10(17)7-16(2)13(18)11-8-4-5-9(6-8)12(11)14(19)20/h4-5,8-9,11-12H,3,6-7H2,1-2H3,(H,15,17)(H,19,20).
What are the key properties of 3-[[2-(ethylamino)-2-oxoethyl]-methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
3-[[2-(ethylamino)-2-oxoethyl]-methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 280.32 g/mol, XLogP of 0.10, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(ethylamino)-2-oxoethyl]-methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 60948484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).