ethyl (4S)-5-ethoxy-3,4-dihydro-2H-pyrrole-4-carboxylate

C9H15NO3 — CID 129394499

IUPACethyl (4S)-5-ethoxy-3,4-dihydro-2H-pyrrole-4-carboxylate
SMILESCCOC(=O)[C@H]1CCN=C1OCC
InChIInChI=1S/C9H15NO3/c1-3-12-8-7(5-6-10-8)9(11)13-4-2/h7H,3-6H2,1-2H3/t7-/m0/s1
InChIKeyKLCANTNCZOLKLM-ZETCQYMHSA-N
MW185.22 g/mol
LogP1.00
Rot. Bonds3

About ethyl (4S)-5-ethoxy-3,4-dihydro-2H-pyrrole-4-carboxylate

ethyl (4S)-5-ethoxy-3,4-dihydro-2H-pyrrole-4-carboxylate (PubChem CID 129394499) has the molecular formula C9H15NO3 and a molecular weight of 185.22 g/mol. Its IUPAC name is ethyl (4S)-5-ethoxy-3,4-dihydro-2H-pyrrole-4-carboxylate.

Molecular Properties

Compound Nameethyl (4S)-5-ethoxy-3,4-dihydro-2H-pyrrole-4-carboxylate
PubChem CID129394499
Molecular FormulaC9H15NO3
Molecular Weight185.22 g/mol
Exact Mass185.11
IUPAC Nameethyl (4S)-5-ethoxy-3,4-dihydro-2H-pyrrole-4-carboxylate
SMILESCCOC(=O)[C@H]1CCN=C1OCC
InChIInChI=1S/C9H15NO3/c1-3-12-8-7(5-6-10-8)9(11)13-4-2/h7H,3-6H2,1-2H3/t7-/m0/s1
InChIKeyKLCANTNCZOLKLM-ZETCQYMHSA-N
XLogP1.00
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.22
LogP ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-5-ethoxy-3,4-dihydro-2H-pyrrole-4-carboxylate?
The IUPAC name of ethyl (4S)-5-ethoxy-3,4-dihydro-2H-pyrrole-4-carboxylate (CID 129394499) is ethyl (4S)-5-ethoxy-3,4-dihydro-2H-pyrrole-4-carboxylate.
What is the SMILES notation for ethyl (4S)-5-ethoxy-3,4-dihydro-2H-pyrrole-4-carboxylate?
The canonical SMILES for ethyl (4S)-5-ethoxy-3,4-dihydro-2H-pyrrole-4-carboxylate is CCOC(=O)[C@H]1CCN=C1OCC.
What is the InChIKey of ethyl (4S)-5-ethoxy-3,4-dihydro-2H-pyrrole-4-carboxylate?
The InChIKey is KLCANTNCZOLKLM-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H15NO3/c1-3-12-8-7(5-6-10-8)9(11)13-4-2/h7H,3-6H2,1-2H3/t7-/m0/s1.
What are the key properties of ethyl (4S)-5-ethoxy-3,4-dihydro-2H-pyrrole-4-carboxylate?
ethyl (4S)-5-ethoxy-3,4-dihydro-2H-pyrrole-4-carboxylate has a molecular weight of 185.22 g/mol, XLogP of 1.00, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-5-ethoxy-3,4-dihydro-2H-pyrrole-4-carboxylate is sourced from PubChem (CID 129394499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).