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

C15H23NO4 — CID 81058582

IUPAC3-[methyl(2-propan-2-yloxyethyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCC(C)OCCN(C)C(=O)C1C2C=CC(C2)C1C(=O)O
InChIInChI=1S/C15H23NO4/c1-9(2)20-7-6-16(3)14(17)12-10-4-5-11(8-10)13(12)15(18)19/h4-5,9-13H,6-8H2,1-3H3,(H,18,19)
InChIKeyFJPJURVAEOGWDQ-UHFFFAOYSA-N
MW281.35 g/mol
LogP1.39
Rot. Bonds6

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

3-[methyl(2-propan-2-yloxyethyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 81058582) has the molecular formula C15H23NO4 and a molecular weight of 281.35 g/mol. Its IUPAC name is 3-[methyl(2-propan-2-yloxyethyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-[methyl(2-propan-2-yloxyethyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID81058582
Molecular FormulaC15H23NO4
Molecular Weight281.35 g/mol
Exact Mass281.16
IUPAC Name3-[methyl(2-propan-2-yloxyethyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCC(C)OCCN(C)C(=O)C1C2C=CC(C2)C1C(=O)O
InChIInChI=1S/C15H23NO4/c1-9(2)20-7-6-16(3)14(17)12-10-4-5-11(8-10)13(12)15(18)19/h4-5,9-13H,6-8H2,1-3H3,(H,18,19)
InChIKeyFJPJURVAEOGWDQ-UHFFFAOYSA-N
XLogP1.39
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.35
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[2-ethoxyethyl(methyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 81059276
3-(2-propan-2-yloxyethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 113449938
(1R,2S,3R,4R)-3-(dimethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98151063
(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
(1S,2R,3R,4R)-3-[bis(2-methoxyethyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 50904089
3-[propan-2-yl(propyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 43269308
(1R,2R,3S,4R)-3-(dipropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124680955
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
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-[methyl(2-propan-2-yloxyethyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 3-[methyl(2-propan-2-yloxyethyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 81058582) is 3-[methyl(2-propan-2-yloxyethyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 3-[methyl(2-propan-2-yloxyethyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 3-[methyl(2-propan-2-yloxyethyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is CC(C)OCCN(C)C(=O)C1C2C=CC(C2)C1C(=O)O.
What is the InChIKey of 3-[methyl(2-propan-2-yloxyethyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is FJPJURVAEOGWDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO4/c1-9(2)20-7-6-16(3)14(17)12-10-4-5-11(8-10)13(12)15(18)19/h4-5,9-13H,6-8H2,1-3H3,(H,18,19).
What are the key properties of 3-[methyl(2-propan-2-yloxyethyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
3-[methyl(2-propan-2-yloxyethyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 281.35 g/mol, XLogP of 1.39, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl(2-propan-2-yloxyethyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 81058582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).