ethyl (2S,3R)-3-methyl-2-pyrrol-1-ylpentanoate

C12H19NO2 — CID 42579739

IUPACethyl (2S,3R)-3-methyl-2-pyrrol-1-ylpentanoate
SMILESCCOC(=O)[C@H]([C@H](C)CC)n1cccc1
InChIInChI=1S/C12H19NO2/c1-4-10(3)11(12(14)15-5-2)13-8-6-7-9-13/h6-11H,4-5H2,1-3H3/t10-,11+/m1/s1
InChIKeyRGEPVMUUYVYHRJ-MNOVXSKESA-N
MW209.29 g/mol
LogP2.64
Rot. Bonds5

About ethyl (2S,3R)-3-methyl-2-pyrrol-1-ylpentanoate

ethyl (2S,3R)-3-methyl-2-pyrrol-1-ylpentanoate (PubChem CID 42579739) has the molecular formula C12H19NO2 and a molecular weight of 209.29 g/mol. Its IUPAC name is ethyl (2S,3R)-3-methyl-2-pyrrol-1-ylpentanoate.

Molecular Properties

Compound Nameethyl (2S,3R)-3-methyl-2-pyrrol-1-ylpentanoate
PubChem CID42579739
Molecular FormulaC12H19NO2
Molecular Weight209.29 g/mol
Exact Mass209.14
IUPAC Nameethyl (2S,3R)-3-methyl-2-pyrrol-1-ylpentanoate
SMILESCCOC(=O)[C@H]([C@H](C)CC)n1cccc1
InChIInChI=1S/C12H19NO2/c1-4-10(3)11(12(14)15-5-2)13-8-6-7-9-13/h6-11H,4-5H2,1-3H3/t10-,11+/m1/s1
InChIKeyRGEPVMUUYVYHRJ-MNOVXSKESA-N
XLogP2.64
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (2S)-3-methyl-2-pyrrol-1-ylpentanoate
CID 17389832
ethyl 3-methyl-2-piperazin-1-ylpentanoate
CID 61319359
ethyl 2,3-dimethylpentanoate
CID 55255239
ethyl 2-(1,4-diazepan-1-yl)-3-methylpentanoate
CID 61319156
ethyl (2S)-5-oxo-2-pyrrol-1-ylpentanoate
CID 11241251
methyl (2R)-2-pyrrol-1-ylbutanoate
CID 100793863
ethyl (2R)-2-(2,5-dimethylpyrrol-1-yl)-3-methylbutanoate
CID 97312210
diethyl 2-ethyl-3-methylbutanedioate
CID 19419903
ethyl 2-(pyrrol-1-ylamino)pentanoate
CID 83041117
(2S)-2-amino-3-methyl-N-pyrrol-1-ylpentanamide
CID 79100766
diethyl 2-ethyl-3-methylpentanedioate
CID 13403909
ethyl 3-amino-2-ethylbutanoate
CID 123616344

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3R)-3-methyl-2-pyrrol-1-ylpentanoate?
The IUPAC name of ethyl (2S,3R)-3-methyl-2-pyrrol-1-ylpentanoate (CID 42579739) is ethyl (2S,3R)-3-methyl-2-pyrrol-1-ylpentanoate.
What is the SMILES notation for ethyl (2S,3R)-3-methyl-2-pyrrol-1-ylpentanoate?
The canonical SMILES for ethyl (2S,3R)-3-methyl-2-pyrrol-1-ylpentanoate is CCOC(=O)[C@H]([C@H](C)CC)n1cccc1.
What is the InChIKey of ethyl (2S,3R)-3-methyl-2-pyrrol-1-ylpentanoate?
The InChIKey is RGEPVMUUYVYHRJ-MNOVXSKESA-N. The full InChI is InChI=1S/C12H19NO2/c1-4-10(3)11(12(14)15-5-2)13-8-6-7-9-13/h6-11H,4-5H2,1-3H3/t10-,11+/m1/s1.
What are the key properties of ethyl (2S,3R)-3-methyl-2-pyrrol-1-ylpentanoate?
ethyl (2S,3R)-3-methyl-2-pyrrol-1-ylpentanoate has a molecular weight of 209.29 g/mol, XLogP of 2.64, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3R)-3-methyl-2-pyrrol-1-ylpentanoate is sourced from PubChem (CID 42579739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).