3-(2-propan-2-yloxyethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C14H21NO4 — CID 113449938

IUPAC3-(2-propan-2-yloxyethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCC(C)OCCNC(=O)C1C2C=CC(C2)C1C(=O)O
InChIInChI=1S/C14H21NO4/c1-8(2)19-6-5-15-13(16)11-9-3-4-10(7-9)12(11)14(17)18/h3-4,8-12H,5-7H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyAACCCTRFNDBEKO-UHFFFAOYSA-N
MW267.32 g/mol
LogP1.05
Rot. Bonds6

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

3-(2-propan-2-yloxyethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 113449938) has the molecular formula C14H21NO4 and a molecular weight of 267.32 g/mol. Its IUPAC name is 3-(2-propan-2-yloxyethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-(2-propan-2-yloxyethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID113449938
Molecular FormulaC14H21NO4
Molecular Weight267.32 g/mol
Exact Mass267.15
IUPAC Name3-(2-propan-2-yloxyethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCC(C)OCCNC(=O)C1C2C=CC(C2)C1C(=O)O
InChIInChI=1S/C14H21NO4/c1-8(2)19-6-5-15-13(16)11-9-3-4-10(7-9)12(11)14(17)18/h3-4,8-12H,5-7H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyAACCCTRFNDBEKO-UHFFFAOYSA-N
XLogP1.05
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.32
LogP ≤ 51.05
H-Bond Donors ≤ 52
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

(1R,2S,3R,4S)-3-[4-[[(1R,2S,3R,4R)-3-carboxybicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]butylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 100730550
3-[2-(2-methylprop-2-enoxy)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 114465427
(1R,2S,3R,4S)-3-(2-methylpropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11863633
(1S,4R)-3-(2-hydroxyethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 91654669
(2R,3S)-3-(2-ethoxypropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 114092891
3-[2-(dimethylamino)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 43529360
3-[[(2S)-2-hydroxypropyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 107214745
(2R,3S)-3-(2-methoxypropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 114093134
3-[3-[dimethoxy(methyl)silyl]propylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 166567621
3-[(5-hydroxy-4-methylpentyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 106155572
(1R,2S,3R,4S)-3-(pentylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 51419031
3-[3-(methylamino)propylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 61403907

Frequently Asked Questions

What is the IUPAC name of 3-(2-propan-2-yloxyethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 3-(2-propan-2-yloxyethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 113449938) is 3-(2-propan-2-yloxyethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 3-(2-propan-2-yloxyethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 3-(2-propan-2-yloxyethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is CC(C)OCCNC(=O)C1C2C=CC(C2)C1C(=O)O.
What is the InChIKey of 3-(2-propan-2-yloxyethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is AACCCTRFNDBEKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4/c1-8(2)19-6-5-15-13(16)11-9-3-4-10(7-9)12(11)14(17)18/h3-4,8-12H,5-7H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 3-(2-propan-2-yloxyethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
3-(2-propan-2-yloxyethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 267.32 g/mol, XLogP of 1.05, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-propan-2-yloxyethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 113449938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).