methyl 4-(2-ethylpyrrolidin-1-yl)-2-(propan-2-ylamino)butanoate

C14H28N2O2 — CID 55144667

IUPACmethyl 4-(2-ethylpyrrolidin-1-yl)-2-(propan-2-ylamino)butanoate
SMILESCCC1CCCN1CCC(NC(C)C)C(=O)OC
InChIInChI=1S/C14H28N2O2/c1-5-12-7-6-9-16(12)10-8-13(14(17)18-4)15-11(2)3/h11-13,15H,5-10H2,1-4H3
InChIKeyBAIYVBHOYWWBHL-UHFFFAOYSA-N
MW256.39 g/mol
LogP1.79
Rot. Bonds7

About methyl 4-(2-ethylpyrrolidin-1-yl)-2-(propan-2-ylamino)butanoate

methyl 4-(2-ethylpyrrolidin-1-yl)-2-(propan-2-ylamino)butanoate (PubChem CID 55144667) has the molecular formula C14H28N2O2 and a molecular weight of 256.39 g/mol. Its IUPAC name is methyl 4-(2-ethylpyrrolidin-1-yl)-2-(propan-2-ylamino)butanoate.

Molecular Properties

Compound Namemethyl 4-(2-ethylpyrrolidin-1-yl)-2-(propan-2-ylamino)butanoate
PubChem CID55144667
Molecular FormulaC14H28N2O2
Molecular Weight256.39 g/mol
Exact Mass256.22
IUPAC Namemethyl 4-(2-ethylpyrrolidin-1-yl)-2-(propan-2-ylamino)butanoate
SMILESCCC1CCCN1CCC(NC(C)C)C(=O)OC
InChIInChI=1S/C14H28N2O2/c1-5-12-7-6-9-16(12)10-8-13(14(17)18-4)15-11(2)3/h11-13,15H,5-10H2,1-4H3
InChIKeyBAIYVBHOYWWBHL-UHFFFAOYSA-N
XLogP1.79
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.39
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-ethylpyrrolidin-1-yl)-2-(propan-2-ylamino)butanoate?
The IUPAC name of methyl 4-(2-ethylpyrrolidin-1-yl)-2-(propan-2-ylamino)butanoate (CID 55144667) is methyl 4-(2-ethylpyrrolidin-1-yl)-2-(propan-2-ylamino)butanoate.
What is the SMILES notation for methyl 4-(2-ethylpyrrolidin-1-yl)-2-(propan-2-ylamino)butanoate?
The canonical SMILES for methyl 4-(2-ethylpyrrolidin-1-yl)-2-(propan-2-ylamino)butanoate is CCC1CCCN1CCC(NC(C)C)C(=O)OC.
What is the InChIKey of methyl 4-(2-ethylpyrrolidin-1-yl)-2-(propan-2-ylamino)butanoate?
The InChIKey is BAIYVBHOYWWBHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2O2/c1-5-12-7-6-9-16(12)10-8-13(14(17)18-4)15-11(2)3/h11-13,15H,5-10H2,1-4H3.
What are the key properties of methyl 4-(2-ethylpyrrolidin-1-yl)-2-(propan-2-ylamino)butanoate?
methyl 4-(2-ethylpyrrolidin-1-yl)-2-(propan-2-ylamino)butanoate has a molecular weight of 256.39 g/mol, XLogP of 1.79, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-ethylpyrrolidin-1-yl)-2-(propan-2-ylamino)butanoate is sourced from PubChem (CID 55144667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).