4-(2-bicyclo[2.2.1]heptanylamino)-3-methylbut-2-enoic acid

C12H19NO2 — CID 103254707

IUPAC4-(2-bicyclo[2.2.1]heptanylamino)-3-methylbut-2-enoic acid
SMILESCC(=CC(=O)O)CNC1CC2CCC1C2
InChIInChI=1S/C12H19NO2/c1-8(4-12(14)15)7-13-11-6-9-2-3-10(11)5-9/h4,9-11,13H,2-3,5-7H2,1H3,(H,14,15)
InChIKeyVVXKXTFCUJZUTH-UHFFFAOYSA-N
MW209.29 g/mol
LogP1.80
Rot. Bonds4

About 4-(2-bicyclo[2.2.1]heptanylamino)-3-methylbut-2-enoic acid

4-(2-bicyclo[2.2.1]heptanylamino)-3-methylbut-2-enoic acid (PubChem CID 103254707) has the molecular formula C12H19NO2 and a molecular weight of 209.29 g/mol. Its IUPAC name is 4-(2-bicyclo[2.2.1]heptanylamino)-3-methylbut-2-enoic acid.

Molecular Properties

Compound Name4-(2-bicyclo[2.2.1]heptanylamino)-3-methylbut-2-enoic acid
PubChem CID103254707
Molecular FormulaC12H19NO2
Molecular Weight209.29 g/mol
Exact Mass209.14
IUPAC Name4-(2-bicyclo[2.2.1]heptanylamino)-3-methylbut-2-enoic acid
SMILESCC(=CC(=O)O)CNC1CC2CCC1C2
InChIInChI=1S/C12H19NO2/c1-8(4-12(14)15)7-13-11-6-9-2-3-10(11)5-9/h4,9-11,13H,2-3,5-7H2,1H3,(H,14,15)
InChIKeyVVXKXTFCUJZUTH-UHFFFAOYSA-N
XLogP1.80
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(2-bicyclo[2.2.1]heptanylamino)acetate
CID 61309137
2-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]amino]-N,N-dimethylacetamide
CID 98119461
2-(2-bicyclo[2.2.1]heptanylamino)-1-phenylethanone
CID 68543385
N-[3-(2-bicyclo[2.2.1]heptanylamino)propyl]acetamide
CID 70907454
ethyl 2-[(2-bicyclo[2.2.1]heptanylamino)methyl]prop-2-enoate
CID 103254729
N-ethylbicyclo[2.2.1]heptan-2-amine
CID 19957372
N-prop-2-enylbicyclo[2.2.1]heptan-2-amine
CID 21444290
3-(2-bicyclo[2.2.1]heptanylamino)propanamide
CID 61309343
N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]propanamide
CID 98230994
[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]urea
CID 98511353
(1R,2R,4R)-N-propylbicyclo[2.2.1]heptan-2-amine
CID 98048766
N-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-2,2-dimethylpropanamide
CID 98231847

Frequently Asked Questions

What is the IUPAC name of 4-(2-bicyclo[2.2.1]heptanylamino)-3-methylbut-2-enoic acid?
The IUPAC name of 4-(2-bicyclo[2.2.1]heptanylamino)-3-methylbut-2-enoic acid (CID 103254707) is 4-(2-bicyclo[2.2.1]heptanylamino)-3-methylbut-2-enoic acid.
What is the SMILES notation for 4-(2-bicyclo[2.2.1]heptanylamino)-3-methylbut-2-enoic acid?
The canonical SMILES for 4-(2-bicyclo[2.2.1]heptanylamino)-3-methylbut-2-enoic acid is CC(=CC(=O)O)CNC1CC2CCC1C2.
What is the InChIKey of 4-(2-bicyclo[2.2.1]heptanylamino)-3-methylbut-2-enoic acid?
The InChIKey is VVXKXTFCUJZUTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2/c1-8(4-12(14)15)7-13-11-6-9-2-3-10(11)5-9/h4,9-11,13H,2-3,5-7H2,1H3,(H,14,15).
What are the key properties of 4-(2-bicyclo[2.2.1]heptanylamino)-3-methylbut-2-enoic acid?
4-(2-bicyclo[2.2.1]heptanylamino)-3-methylbut-2-enoic acid has a molecular weight of 209.29 g/mol, XLogP of 1.80, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bicyclo[2.2.1]heptanylamino)-3-methylbut-2-enoic acid is sourced from PubChem (CID 103254707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).