ethyl (2S)-2-(2,5-dihydropyrrol-1-yl)propanoate

C9H15NO2 — CID 59180256

IUPACethyl (2S)-2-(2,5-dihydropyrrol-1-yl)propanoate
SMILESCCOC(=O)[C@H](C)N1CC=CC1
InChIInChI=1S/C9H15NO2/c1-3-12-9(11)8(2)10-6-4-5-7-10/h4-5,8H,3,6-7H2,1-2H3/t8-/m0/s1
InChIKeyYCZXLLJNRKPMAD-QMMMGPOBSA-N
MW169.22 g/mol
LogP0.81
Rot. Bonds3

About ethyl (2S)-2-(2,5-dihydropyrrol-1-yl)propanoate

ethyl (2S)-2-(2,5-dihydropyrrol-1-yl)propanoate (PubChem CID 59180256) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is ethyl (2S)-2-(2,5-dihydropyrrol-1-yl)propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-(2,5-dihydropyrrol-1-yl)propanoate
PubChem CID59180256
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Nameethyl (2S)-2-(2,5-dihydropyrrol-1-yl)propanoate
SMILESCCOC(=O)[C@H](C)N1CC=CC1
InChIInChI=1S/C9H15NO2/c1-3-12-9(11)8(2)10-6-4-5-7-10/h4-5,8H,3,6-7H2,1-2H3/t8-/m0/s1
InChIKeyYCZXLLJNRKPMAD-QMMMGPOBSA-N
XLogP0.81
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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methyl 2-[[(E)-but-2-enyl]-methylamino]acetate
CID 11051912
Methyl 2-[prop-2-enyl(prop-2-ynyl)amino]propanoate
CID 135083822
Diallylglycine methyl ester
CID 11309757
Methyl 2-(2,5-dimethyl-2,5-dihydropyrrol-1-yl)acetate
CID 13002702
methyl 2-[(2R,5R)-2,5-dimethyl-2,5-dihydropyrrol-1-yl]acetate
CID 13002703
Ethyl 2-(prop-2-enylamino)propanoate
CID 13326681
Ethyl 2-(2,5-dimethyl-2,5-dihydropyrrol-1-yl)propanoate
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Ethyl 2-[ethyl(prop-2-enyl)amino]acetate
CID 19387820
2-Ethenoxyethyl-(2-ethoxy-2-oxoethyl)-bis(prop-2-enyl)azanium
CID 20473709

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-(2,5-dihydropyrrol-1-yl)propanoate?
The IUPAC name of ethyl (2S)-2-(2,5-dihydropyrrol-1-yl)propanoate (CID 59180256) is ethyl (2S)-2-(2,5-dihydropyrrol-1-yl)propanoate.
What is the SMILES notation for ethyl (2S)-2-(2,5-dihydropyrrol-1-yl)propanoate?
The canonical SMILES for ethyl (2S)-2-(2,5-dihydropyrrol-1-yl)propanoate is CCOC(=O)[C@H](C)N1CC=CC1.
What is the InChIKey of ethyl (2S)-2-(2,5-dihydropyrrol-1-yl)propanoate?
The InChIKey is YCZXLLJNRKPMAD-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H15NO2/c1-3-12-9(11)8(2)10-6-4-5-7-10/h4-5,8H,3,6-7H2,1-2H3/t8-/m0/s1.
What are the key properties of ethyl (2S)-2-(2,5-dihydropyrrol-1-yl)propanoate?
ethyl (2S)-2-(2,5-dihydropyrrol-1-yl)propanoate has a molecular weight of 169.22 g/mol, XLogP of 0.81, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-(2,5-dihydropyrrol-1-yl)propanoate is sourced from PubChem (CID 59180256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).