ethyl 3-(3,4-dihydro-2H-pyran-2-ylmethylamino)propanoate

C11H19NO3 — CID 62065473

IUPACethyl 3-(3,4-dihydro-2H-pyran-2-ylmethylamino)propanoate
SMILESCCOC(=O)CCNCC1CCC=CO1
InChIInChI=1S/C11H19NO3/c1-2-14-11(13)6-7-12-9-10-5-3-4-8-15-10/h4,8,10,12H,2-3,5-7,9H2,1H3
InChIKeyILAMQHKONUORQL-UHFFFAOYSA-N
MW213.28 g/mol
LogP1.22
Rot. Bonds6

About ethyl 3-(3,4-dihydro-2H-pyran-2-ylmethylamino)propanoate

ethyl 3-(3,4-dihydro-2H-pyran-2-ylmethylamino)propanoate (PubChem CID 62065473) has the molecular formula C11H19NO3 and a molecular weight of 213.28 g/mol. Its IUPAC name is ethyl 3-(3,4-dihydro-2H-pyran-2-ylmethylamino)propanoate.

Molecular Properties

Compound Nameethyl 3-(3,4-dihydro-2H-pyran-2-ylmethylamino)propanoate
PubChem CID62065473
Molecular FormulaC11H19NO3
Molecular Weight213.28 g/mol
Exact Mass213.14
IUPAC Nameethyl 3-(3,4-dihydro-2H-pyran-2-ylmethylamino)propanoate
SMILESCCOC(=O)CCNCC1CCC=CO1
InChIInChI=1S/C11H19NO3/c1-2-14-11(13)6-7-12-9-10-5-3-4-8-15-10/h4,8,10,12H,2-3,5-7,9H2,1H3
InChIKeyILAMQHKONUORQL-UHFFFAOYSA-N
XLogP1.22
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3,4-dihydro-2H-pyran-2-ylmethylamino)propanoate?
The IUPAC name of ethyl 3-(3,4-dihydro-2H-pyran-2-ylmethylamino)propanoate (CID 62065473) is ethyl 3-(3,4-dihydro-2H-pyran-2-ylmethylamino)propanoate.
What is the SMILES notation for ethyl 3-(3,4-dihydro-2H-pyran-2-ylmethylamino)propanoate?
The canonical SMILES for ethyl 3-(3,4-dihydro-2H-pyran-2-ylmethylamino)propanoate is CCOC(=O)CCNCC1CCC=CO1.
What is the InChIKey of ethyl 3-(3,4-dihydro-2H-pyran-2-ylmethylamino)propanoate?
The InChIKey is ILAMQHKONUORQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO3/c1-2-14-11(13)6-7-12-9-10-5-3-4-8-15-10/h4,8,10,12H,2-3,5-7,9H2,1H3.
What are the key properties of ethyl 3-(3,4-dihydro-2H-pyran-2-ylmethylamino)propanoate?
ethyl 3-(3,4-dihydro-2H-pyran-2-ylmethylamino)propanoate has a molecular weight of 213.28 g/mol, XLogP of 1.22, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3,4-dihydro-2H-pyran-2-ylmethylamino)propanoate is sourced from PubChem (CID 62065473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).