2-[[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]methyl]prop-2-enoic acid

C13H21NO2 — CID 103233689

IUPAC2-[[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]methyl]prop-2-enoic acid
SMILESC=C(CNC(C)C1CC2CCC1C2)C(=O)O
InChIInChI=1S/C13H21NO2/c1-8(13(15)16)7-14-9(2)12-6-10-3-4-11(12)5-10/h9-12,14H,1,3-7H2,2H3,(H,15,16)
InChIKeyHRKSJAFXARRSPP-UHFFFAOYSA-N
MW223.32 g/mol
LogP2.04
Rot. Bonds5

About 2-[[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]methyl]prop-2-enoic acid

2-[[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]methyl]prop-2-enoic acid (PubChem CID 103233689) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is 2-[[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]methyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]methyl]prop-2-enoic acid
PubChem CID103233689
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Name2-[[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]methyl]prop-2-enoic acid
SMILESC=C(CNC(C)C1CC2CCC1C2)C(=O)O
InChIInChI=1S/C13H21NO2/c1-8(13(15)16)7-14-9(2)12-6-10-3-4-11(12)5-10/h9-12,14H,1,3-7H2,2H3,(H,15,16)
InChIKeyHRKSJAFXARRSPP-UHFFFAOYSA-N
XLogP2.04
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 52.04
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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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]methyl]prop-2-enoic acid?
The IUPAC name of 2-[[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]methyl]prop-2-enoic acid (CID 103233689) is 2-[[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]methyl]prop-2-enoic acid.
What is the SMILES notation for 2-[[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]methyl]prop-2-enoic acid?
The canonical SMILES for 2-[[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]methyl]prop-2-enoic acid is C=C(CNC(C)C1CC2CCC1C2)C(=O)O.
What is the InChIKey of 2-[[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]methyl]prop-2-enoic acid?
The InChIKey is HRKSJAFXARRSPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2/c1-8(13(15)16)7-14-9(2)12-6-10-3-4-11(12)5-10/h9-12,14H,1,3-7H2,2H3,(H,15,16).
What are the key properties of 2-[[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]methyl]prop-2-enoic acid?
2-[[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]methyl]prop-2-enoic acid has a molecular weight of 223.32 g/mol, XLogP of 2.04, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]methyl]prop-2-enoic acid is sourced from PubChem (CID 103233689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).