ethyl 2-[(2-bicyclo[2.2.1]heptanylamino)methyl]prop-2-enoate

C13H21NO2 — CID 103254729

IUPACethyl 2-[(2-bicyclo[2.2.1]heptanylamino)methyl]prop-2-enoate
SMILESC=C(CNC1CC2CCC1C2)C(=O)OCC
InChIInChI=1S/C13H21NO2/c1-3-16-13(15)9(2)8-14-12-7-10-4-5-11(12)6-10/h10-12,14H,2-8H2,1H3
InChIKeyQDXVKBMPOMANST-UHFFFAOYSA-N
MW223.32 g/mol
LogP1.88
Rot. Bonds5

About ethyl 2-[(2-bicyclo[2.2.1]heptanylamino)methyl]prop-2-enoate

ethyl 2-[(2-bicyclo[2.2.1]heptanylamino)methyl]prop-2-enoate (PubChem CID 103254729) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is ethyl 2-[(2-bicyclo[2.2.1]heptanylamino)methyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-[(2-bicyclo[2.2.1]heptanylamino)methyl]prop-2-enoate
PubChem CID103254729
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Nameethyl 2-[(2-bicyclo[2.2.1]heptanylamino)methyl]prop-2-enoate
SMILESC=C(CNC1CC2CCC1C2)C(=O)OCC
InChIInChI=1S/C13H21NO2/c1-3-16-13(15)9(2)8-14-12-7-10-4-5-11(12)6-10/h10-12,14H,2-8H2,1H3
InChIKeyQDXVKBMPOMANST-UHFFFAOYSA-N
XLogP1.88
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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
ethyl 2-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]methyl]prop-2-enoate
CID 10703588
2-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]amino]-N,N-dimethylacetamide
CID 98119461
ethyl 4-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]carbamothioyl]piperazine-1-carboxylate
CID 11919231
N-ethylbicyclo[2.2.1]heptan-2-amine
CID 19957372
4-(2-bicyclo[2.2.1]heptanylamino)-3-methylbut-2-enoic acid
CID 103254707
3-(2-bicyclo[2.2.1]heptanylamino)propanamide
CID 61309343
N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]propanamide
CID 98230994
ethyl 2-[[(4-ethyl-1-hydroxycyclohexyl)methylamino]methyl]prop-2-enoate
CID 103253445
[(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-(3-ethoxypropyl)bicyclo[2.2.1]heptan-2-amine
CID 61308200

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-bicyclo[2.2.1]heptanylamino)methyl]prop-2-enoate?
The IUPAC name of ethyl 2-[(2-bicyclo[2.2.1]heptanylamino)methyl]prop-2-enoate (CID 103254729) is ethyl 2-[(2-bicyclo[2.2.1]heptanylamino)methyl]prop-2-enoate.
What is the SMILES notation for ethyl 2-[(2-bicyclo[2.2.1]heptanylamino)methyl]prop-2-enoate?
The canonical SMILES for ethyl 2-[(2-bicyclo[2.2.1]heptanylamino)methyl]prop-2-enoate is C=C(CNC1CC2CCC1C2)C(=O)OCC.
What is the InChIKey of ethyl 2-[(2-bicyclo[2.2.1]heptanylamino)methyl]prop-2-enoate?
The InChIKey is QDXVKBMPOMANST-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2/c1-3-16-13(15)9(2)8-14-12-7-10-4-5-11(12)6-10/h10-12,14H,2-8H2,1H3.
What are the key properties of ethyl 2-[(2-bicyclo[2.2.1]heptanylamino)methyl]prop-2-enoate?
ethyl 2-[(2-bicyclo[2.2.1]heptanylamino)methyl]prop-2-enoate has a molecular weight of 223.32 g/mol, XLogP of 1.88, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-bicyclo[2.2.1]heptanylamino)methyl]prop-2-enoate is sourced from PubChem (CID 103254729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).