ethyl 3-[5-(3-methylpyrrolidin-3-yl)imidazol-1-yl]propanoate

C13H21N3O2 — CID 114719022

IUPACethyl 3-[5-(3-methylpyrrolidin-3-yl)imidazol-1-yl]propanoate
SMILESCCOC(=O)CCn1cncc1C1(C)CCNC1
InChIInChI=1S/C13H21N3O2/c1-3-18-12(17)4-7-16-10-15-8-11(16)13(2)5-6-14-9-13/h8,10,14H,3-7,9H2,1-2H3
InChIKeyVHDAXPFPCWGHFM-UHFFFAOYSA-N
MW251.33 g/mol
LogP1.09
Rot. Bonds5

About ethyl 3-[5-(3-methylpyrrolidin-3-yl)imidazol-1-yl]propanoate

ethyl 3-[5-(3-methylpyrrolidin-3-yl)imidazol-1-yl]propanoate (PubChem CID 114719022) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is ethyl 3-[5-(3-methylpyrrolidin-3-yl)imidazol-1-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[5-(3-methylpyrrolidin-3-yl)imidazol-1-yl]propanoate
PubChem CID114719022
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC Nameethyl 3-[5-(3-methylpyrrolidin-3-yl)imidazol-1-yl]propanoate
SMILESCCOC(=O)CCn1cncc1C1(C)CCNC1
InChIInChI=1S/C13H21N3O2/c1-3-18-12(17)4-7-16-10-15-8-11(16)13(2)5-6-14-9-13/h8,10,14H,3-7,9H2,1-2H3
InChIKeyVHDAXPFPCWGHFM-UHFFFAOYSA-N
XLogP1.09
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[5-(3-methylpyrrolidin-3-yl)imidazol-1-yl]propanoate?
The IUPAC name of ethyl 3-[5-(3-methylpyrrolidin-3-yl)imidazol-1-yl]propanoate (CID 114719022) is ethyl 3-[5-(3-methylpyrrolidin-3-yl)imidazol-1-yl]propanoate.
What is the SMILES notation for ethyl 3-[5-(3-methylpyrrolidin-3-yl)imidazol-1-yl]propanoate?
The canonical SMILES for ethyl 3-[5-(3-methylpyrrolidin-3-yl)imidazol-1-yl]propanoate is CCOC(=O)CCn1cncc1C1(C)CCNC1.
What is the InChIKey of ethyl 3-[5-(3-methylpyrrolidin-3-yl)imidazol-1-yl]propanoate?
The InChIKey is VHDAXPFPCWGHFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2/c1-3-18-12(17)4-7-16-10-15-8-11(16)13(2)5-6-14-9-13/h8,10,14H,3-7,9H2,1-2H3.
What are the key properties of ethyl 3-[5-(3-methylpyrrolidin-3-yl)imidazol-1-yl]propanoate?
ethyl 3-[5-(3-methylpyrrolidin-3-yl)imidazol-1-yl]propanoate has a molecular weight of 251.33 g/mol, XLogP of 1.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[5-(3-methylpyrrolidin-3-yl)imidazol-1-yl]propanoate is sourced from PubChem (CID 114719022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).