ethyl 3-[methyl(2-pyrrolidin-1-ylethyl)amino]-2-(propan-2-ylamino)propanoate

C15H31N3O2 — CID 63211159

IUPACethyl 3-[methyl(2-pyrrolidin-1-ylethyl)amino]-2-(propan-2-ylamino)propanoate
SMILESCCOC(=O)C(CN(C)CCN1CCCC1)NC(C)C
InChIInChI=1S/C15H31N3O2/c1-5-20-15(19)14(16-13(2)3)12-17(4)10-11-18-8-6-7-9-18/h13-14,16H,5-12H2,1-4H3
InChIKeyUCKGOGVYORFRAY-UHFFFAOYSA-N
MW285.43 g/mol
LogP0.94
Rot. Bonds9

About ethyl 3-[methyl(2-pyrrolidin-1-ylethyl)amino]-2-(propan-2-ylamino)propanoate

ethyl 3-[methyl(2-pyrrolidin-1-ylethyl)amino]-2-(propan-2-ylamino)propanoate (PubChem CID 63211159) has the molecular formula C15H31N3O2 and a molecular weight of 285.43 g/mol. Its IUPAC name is ethyl 3-[methyl(2-pyrrolidin-1-ylethyl)amino]-2-(propan-2-ylamino)propanoate.

Molecular Properties

Compound Nameethyl 3-[methyl(2-pyrrolidin-1-ylethyl)amino]-2-(propan-2-ylamino)propanoate
PubChem CID63211159
Molecular FormulaC15H31N3O2
Molecular Weight285.43 g/mol
Exact Mass285.24
IUPAC Nameethyl 3-[methyl(2-pyrrolidin-1-ylethyl)amino]-2-(propan-2-ylamino)propanoate
SMILESCCOC(=O)C(CN(C)CCN1CCCC1)NC(C)C
InChIInChI=1S/C15H31N3O2/c1-5-20-15(19)14(16-13(2)3)12-17(4)10-11-18-8-6-7-9-18/h13-14,16H,5-12H2,1-4H3
InChIKeyUCKGOGVYORFRAY-UHFFFAOYSA-N
XLogP0.94
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.43
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[methyl(2-pyrrolidin-1-ylethyl)amino]-2-(propan-2-ylamino)propanoate?
The IUPAC name of ethyl 3-[methyl(2-pyrrolidin-1-ylethyl)amino]-2-(propan-2-ylamino)propanoate (CID 63211159) is ethyl 3-[methyl(2-pyrrolidin-1-ylethyl)amino]-2-(propan-2-ylamino)propanoate.
What is the SMILES notation for ethyl 3-[methyl(2-pyrrolidin-1-ylethyl)amino]-2-(propan-2-ylamino)propanoate?
The canonical SMILES for ethyl 3-[methyl(2-pyrrolidin-1-ylethyl)amino]-2-(propan-2-ylamino)propanoate is CCOC(=O)C(CN(C)CCN1CCCC1)NC(C)C.
What is the InChIKey of ethyl 3-[methyl(2-pyrrolidin-1-ylethyl)amino]-2-(propan-2-ylamino)propanoate?
The InChIKey is UCKGOGVYORFRAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31N3O2/c1-5-20-15(19)14(16-13(2)3)12-17(4)10-11-18-8-6-7-9-18/h13-14,16H,5-12H2,1-4H3.
What are the key properties of ethyl 3-[methyl(2-pyrrolidin-1-ylethyl)amino]-2-(propan-2-ylamino)propanoate?
ethyl 3-[methyl(2-pyrrolidin-1-ylethyl)amino]-2-(propan-2-ylamino)propanoate has a molecular weight of 285.43 g/mol, XLogP of 0.94, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[methyl(2-pyrrolidin-1-ylethyl)amino]-2-(propan-2-ylamino)propanoate is sourced from PubChem (CID 63211159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).