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

C12H21NO3 — CID 64579102

IUPACethyl 4-(3,4-dihydro-2H-pyran-2-ylmethylamino)butanoate
SMILESCCOC(=O)CCCNCC1CCC=CO1
InChIInChI=1S/C12H21NO3/c1-2-15-12(14)7-5-8-13-10-11-6-3-4-9-16-11/h4,9,11,13H,2-3,5-8,10H2,1H3
InChIKeyNTJHLPNQCBOKKS-UHFFFAOYSA-N
MW227.30 g/mol
LogP1.61
Rot. Bonds7

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

ethyl 4-(3,4-dihydro-2H-pyran-2-ylmethylamino)butanoate (PubChem CID 64579102) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is ethyl 4-(3,4-dihydro-2H-pyran-2-ylmethylamino)butanoate.

Molecular Properties

Compound Nameethyl 4-(3,4-dihydro-2H-pyran-2-ylmethylamino)butanoate
PubChem CID64579102
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Nameethyl 4-(3,4-dihydro-2H-pyran-2-ylmethylamino)butanoate
SMILESCCOC(=O)CCCNCC1CCC=CO1
InChIInChI=1S/C12H21NO3/c1-2-15-12(14)7-5-8-13-10-11-6-3-4-9-16-11/h4,9,11,13H,2-3,5-8,10H2,1H3
InChIKeyNTJHLPNQCBOKKS-UHFFFAOYSA-N
XLogP1.61
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 51.61
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 4-(3,4-dihydro-2H-pyran-2-ylmethylamino)butanoate?
The IUPAC name of ethyl 4-(3,4-dihydro-2H-pyran-2-ylmethylamino)butanoate (CID 64579102) is ethyl 4-(3,4-dihydro-2H-pyran-2-ylmethylamino)butanoate.
What is the SMILES notation for ethyl 4-(3,4-dihydro-2H-pyran-2-ylmethylamino)butanoate?
The canonical SMILES for ethyl 4-(3,4-dihydro-2H-pyran-2-ylmethylamino)butanoate is CCOC(=O)CCCNCC1CCC=CO1.
What is the InChIKey of ethyl 4-(3,4-dihydro-2H-pyran-2-ylmethylamino)butanoate?
The InChIKey is NTJHLPNQCBOKKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3/c1-2-15-12(14)7-5-8-13-10-11-6-3-4-9-16-11/h4,9,11,13H,2-3,5-8,10H2,1H3.
What are the key properties of ethyl 4-(3,4-dihydro-2H-pyran-2-ylmethylamino)butanoate?
ethyl 4-(3,4-dihydro-2H-pyran-2-ylmethylamino)butanoate has a molecular weight of 227.30 g/mol, XLogP of 1.61, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3,4-dihydro-2H-pyran-2-ylmethylamino)butanoate is sourced from PubChem (CID 64579102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).