ethane;methyl 3-(3,6-dihydro-2H-pyridin-1-yl)propanoate

C11H21NO2 — CID 144633019

IUPACethane;methyl 3-(3,6-dihydro-2H-pyridin-1-yl)propanoate
SMILESCC.COC(=O)CCN1CC=CCC1
InChIInChI=1S/C9H15NO2.C2H6/c1-12-9(11)5-8-10-6-3-2-4-7-10;1-2/h2-3H,4-8H2,1H3;1-2H3
InChIKeyLJJCBILAQUOFBM-UHFFFAOYSA-N
MW199.29 g/mol
LogP1.84
Rot. Bonds3

About ethane;methyl 3-(3,6-dihydro-2H-pyridin-1-yl)propanoate

ethane;methyl 3-(3,6-dihydro-2H-pyridin-1-yl)propanoate (PubChem CID 144633019) has the molecular formula C11H21NO2 and a molecular weight of 199.29 g/mol. Its IUPAC name is ethane;methyl 3-(3,6-dihydro-2H-pyridin-1-yl)propanoate.

Molecular Properties

Compound Nameethane;methyl 3-(3,6-dihydro-2H-pyridin-1-yl)propanoate
PubChem CID144633019
Molecular FormulaC11H21NO2
Molecular Weight199.29 g/mol
Exact Mass199.16
IUPAC Nameethane;methyl 3-(3,6-dihydro-2H-pyridin-1-yl)propanoate
SMILESCC.COC(=O)CCN1CC=CCC1
InChIInChI=1S/C9H15NO2.C2H6/c1-12-9(11)5-8-10-6-3-2-4-7-10;1-2/h2-3H,4-8H2,1H3;1-2H3
InChIKeyLJJCBILAQUOFBM-UHFFFAOYSA-N
XLogP1.84
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.29
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;methyl 3-(3,6-dihydro-2H-pyridin-1-yl)propanoate?
The IUPAC name of ethane;methyl 3-(3,6-dihydro-2H-pyridin-1-yl)propanoate (CID 144633019) is ethane;methyl 3-(3,6-dihydro-2H-pyridin-1-yl)propanoate.
What is the SMILES notation for ethane;methyl 3-(3,6-dihydro-2H-pyridin-1-yl)propanoate?
The canonical SMILES for ethane;methyl 3-(3,6-dihydro-2H-pyridin-1-yl)propanoate is CC.COC(=O)CCN1CC=CCC1.
What is the InChIKey of ethane;methyl 3-(3,6-dihydro-2H-pyridin-1-yl)propanoate?
The InChIKey is LJJCBILAQUOFBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO2.C2H6/c1-12-9(11)5-8-10-6-3-2-4-7-10;1-2/h2-3H,4-8H2,1H3;1-2H3.
What are the key properties of ethane;methyl 3-(3,6-dihydro-2H-pyridin-1-yl)propanoate?
ethane;methyl 3-(3,6-dihydro-2H-pyridin-1-yl)propanoate has a molecular weight of 199.29 g/mol, XLogP of 1.84, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 3-(3,6-dihydro-2H-pyridin-1-yl)propanoate is sourced from PubChem (CID 144633019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).