ethyl (3S)-3-acetyloxy-3,6-dihydro-2H-pyridine-1-carboxylate

C10H15NO4 — CID 58745585

IUPACethyl (3S)-3-acetyloxy-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCCOC(=O)N1CC=C[C@H](OC(C)=O)C1
InChIInChI=1S/C10H15NO4/c1-3-14-10(13)11-6-4-5-9(7-11)15-8(2)12/h4-5,9H,3,6-7H2,1-2H3/t9-/m0/s1
InChIKeyKOKGOXCOXOMOCZ-VIFPVBQESA-N
MW213.23 g/mol
LogP0.95
Rot. Bonds2

About ethyl (3S)-3-acetyloxy-3,6-dihydro-2H-pyridine-1-carboxylate

ethyl (3S)-3-acetyloxy-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 58745585) has the molecular formula C10H15NO4 and a molecular weight of 213.23 g/mol. Its IUPAC name is ethyl (3S)-3-acetyloxy-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-3-acetyloxy-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID58745585
Molecular FormulaC10H15NO4
Molecular Weight213.23 g/mol
Exact Mass213.10
IUPAC Nameethyl (3S)-3-acetyloxy-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCCOC(=O)N1CC=C[C@H](OC(C)=O)C1
InChIInChI=1S/C10H15NO4/c1-3-14-10(13)11-6-4-5-9(7-11)15-8(2)12/h4-5,9H,3,6-7H2,1-2H3/t9-/m0/s1
InChIKeyKOKGOXCOXOMOCZ-VIFPVBQESA-N
XLogP0.95
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.23
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 ethyl (3S)-3-acetyloxy-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of ethyl (3S)-3-acetyloxy-3,6-dihydro-2H-pyridine-1-carboxylate (CID 58745585) is ethyl (3S)-3-acetyloxy-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for ethyl (3S)-3-acetyloxy-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for ethyl (3S)-3-acetyloxy-3,6-dihydro-2H-pyridine-1-carboxylate is CCOC(=O)N1CC=C[C@H](OC(C)=O)C1.
What is the InChIKey of ethyl (3S)-3-acetyloxy-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is KOKGOXCOXOMOCZ-VIFPVBQESA-N. The full InChI is InChI=1S/C10H15NO4/c1-3-14-10(13)11-6-4-5-9(7-11)15-8(2)12/h4-5,9H,3,6-7H2,1-2H3/t9-/m0/s1.
What are the key properties of ethyl (3S)-3-acetyloxy-3,6-dihydro-2H-pyridine-1-carboxylate?
ethyl (3S)-3-acetyloxy-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 213.23 g/mol, XLogP of 0.95, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-acetyloxy-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 58745585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).