ethyl 3-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]butanoate

C13H26N2O2 — CID 55128089

IUPACethyl 3-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]butanoate
SMILESCCOC(=O)CC(C)N1CCCC1CN(C)C
InChIInChI=1S/C13H26N2O2/c1-5-17-13(16)9-11(2)15-8-6-7-12(15)10-14(3)4/h11-12H,5-10H2,1-4H3
InChIKeyXYUVFVBKNILTRA-UHFFFAOYSA-N
MW242.36 g/mol
LogP1.35
Rot. Bonds6

About ethyl 3-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]butanoate

ethyl 3-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]butanoate (PubChem CID 55128089) has the molecular formula C13H26N2O2 and a molecular weight of 242.36 g/mol. Its IUPAC name is ethyl 3-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]butanoate.

Molecular Properties

Compound Nameethyl 3-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]butanoate
PubChem CID55128089
Molecular FormulaC13H26N2O2
Molecular Weight242.36 g/mol
Exact Mass242.20
IUPAC Nameethyl 3-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]butanoate
SMILESCCOC(=O)CC(C)N1CCCC1CN(C)C
InChIInChI=1S/C13H26N2O2/c1-5-17-13(16)9-11(2)15-8-6-7-12(15)10-14(3)4/h11-12H,5-10H2,1-4H3
InChIKeyXYUVFVBKNILTRA-UHFFFAOYSA-N
XLogP1.35
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.36
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]butanoate?
The IUPAC name of ethyl 3-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]butanoate (CID 55128089) is ethyl 3-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]butanoate.
What is the SMILES notation for ethyl 3-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]butanoate?
The canonical SMILES for ethyl 3-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]butanoate is CCOC(=O)CC(C)N1CCCC1CN(C)C.
What is the InChIKey of ethyl 3-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]butanoate?
The InChIKey is XYUVFVBKNILTRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O2/c1-5-17-13(16)9-11(2)15-8-6-7-12(15)10-14(3)4/h11-12H,5-10H2,1-4H3.
What are the key properties of ethyl 3-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]butanoate?
ethyl 3-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]butanoate has a molecular weight of 242.36 g/mol, XLogP of 1.35, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]butanoate is sourced from PubChem (CID 55128089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).