2-(3a,4,5,6,7,7a-hexahydro-3H-inden-5-ylamino)ethyl prop-2-enoate

C14H21NO2 — CID 176803410

IUPAC2-(3a,4,5,6,7,7a-hexahydro-3H-inden-5-ylamino)ethyl prop-2-enoate
SMILESC=CC(=O)OCCNC1CCC2C=CCC2C1
InChIInChI=1S/C14H21NO2/c1-2-14(16)17-9-8-15-13-7-6-11-4-3-5-12(11)10-13/h2-4,11-13,15H,1,5-10H2
InChIKeyHOMAYYCERIREKO-UHFFFAOYSA-N
MW235.33 g/mol
LogP2.05
Rot. Bonds5

About 2-(3a,4,5,6,7,7a-hexahydro-3H-inden-5-ylamino)ethyl prop-2-enoate

2-(3a,4,5,6,7,7a-hexahydro-3H-inden-5-ylamino)ethyl prop-2-enoate (PubChem CID 176803410) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is 2-(3a,4,5,6,7,7a-hexahydro-3H-inden-5-ylamino)ethyl prop-2-enoate.

Molecular Properties

Compound Name2-(3a,4,5,6,7,7a-hexahydro-3H-inden-5-ylamino)ethyl prop-2-enoate
PubChem CID176803410
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Name2-(3a,4,5,6,7,7a-hexahydro-3H-inden-5-ylamino)ethyl prop-2-enoate
SMILESC=CC(=O)OCCNC1CCC2C=CCC2C1
InChIInChI=1S/C14H21NO2/c1-2-14(16)17-9-8-15-13-7-6-11-4-3-5-12(11)10-13/h2-4,11-13,15H,1,5-10H2
InChIKeyHOMAYYCERIREKO-UHFFFAOYSA-N
XLogP2.05
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3a,4,5,6,7,7a-hexahydro-3H-inden-5-ylamino)ethyl prop-2-enoate?
The IUPAC name of 2-(3a,4,5,6,7,7a-hexahydro-3H-inden-5-ylamino)ethyl prop-2-enoate (CID 176803410) is 2-(3a,4,5,6,7,7a-hexahydro-3H-inden-5-ylamino)ethyl prop-2-enoate.
What is the SMILES notation for 2-(3a,4,5,6,7,7a-hexahydro-3H-inden-5-ylamino)ethyl prop-2-enoate?
The canonical SMILES for 2-(3a,4,5,6,7,7a-hexahydro-3H-inden-5-ylamino)ethyl prop-2-enoate is C=CC(=O)OCCNC1CCC2C=CCC2C1.
What is the InChIKey of 2-(3a,4,5,6,7,7a-hexahydro-3H-inden-5-ylamino)ethyl prop-2-enoate?
The InChIKey is HOMAYYCERIREKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2/c1-2-14(16)17-9-8-15-13-7-6-11-4-3-5-12(11)10-13/h2-4,11-13,15H,1,5-10H2.
What are the key properties of 2-(3a,4,5,6,7,7a-hexahydro-3H-inden-5-ylamino)ethyl prop-2-enoate?
2-(3a,4,5,6,7,7a-hexahydro-3H-inden-5-ylamino)ethyl prop-2-enoate has a molecular weight of 235.33 g/mol, XLogP of 2.05, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3a,4,5,6,7,7a-hexahydro-3H-inden-5-ylamino)ethyl prop-2-enoate is sourced from PubChem (CID 176803410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).