cyclopentyl 3-[1-(2-aminoethyl)piperidin-4-yl]-2-(methylamino)propanoate

C16H31N3O2 — CID 59453704

IUPACcyclopentyl 3-[1-(2-aminoethyl)piperidin-4-yl]-2-(methylamino)propanoate
SMILESCNC(CC1CCN(CCN)CC1)C(=O)OC1CCCC1
InChIInChI=1S/C16H31N3O2/c1-18-15(16(20)21-14-4-2-3-5-14)12-13-6-9-19(10-7-13)11-8-17/h13-15,18H,2-12,17H2,1H3
InChIKeyNYHKOQOFYUEPKF-UHFFFAOYSA-N
MW297.44 g/mol
LogP1.12
Rot. Bonds7

About cyclopentyl 3-[1-(2-aminoethyl)piperidin-4-yl]-2-(methylamino)propanoate

cyclopentyl 3-[1-(2-aminoethyl)piperidin-4-yl]-2-(methylamino)propanoate (PubChem CID 59453704) has the molecular formula C16H31N3O2 and a molecular weight of 297.44 g/mol. Its IUPAC name is cyclopentyl 3-[1-(2-aminoethyl)piperidin-4-yl]-2-(methylamino)propanoate.

Molecular Properties

Compound Namecyclopentyl 3-[1-(2-aminoethyl)piperidin-4-yl]-2-(methylamino)propanoate
PubChem CID59453704
Molecular FormulaC16H31N3O2
Molecular Weight297.44 g/mol
Exact Mass297.24
IUPAC Namecyclopentyl 3-[1-(2-aminoethyl)piperidin-4-yl]-2-(methylamino)propanoate
SMILESCNC(CC1CCN(CCN)CC1)C(=O)OC1CCCC1
InChIInChI=1S/C16H31N3O2/c1-18-15(16(20)21-14-4-2-3-5-14)12-13-6-9-19(10-7-13)11-8-17/h13-15,18H,2-12,17H2,1H3
InChIKeyNYHKOQOFYUEPKF-UHFFFAOYSA-N
XLogP1.12
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.44
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of cyclopentyl 3-[1-(2-aminoethyl)piperidin-4-yl]-2-(methylamino)propanoate?
The IUPAC name of cyclopentyl 3-[1-(2-aminoethyl)piperidin-4-yl]-2-(methylamino)propanoate (CID 59453704) is cyclopentyl 3-[1-(2-aminoethyl)piperidin-4-yl]-2-(methylamino)propanoate.
What is the SMILES notation for cyclopentyl 3-[1-(2-aminoethyl)piperidin-4-yl]-2-(methylamino)propanoate?
The canonical SMILES for cyclopentyl 3-[1-(2-aminoethyl)piperidin-4-yl]-2-(methylamino)propanoate is CNC(CC1CCN(CCN)CC1)C(=O)OC1CCCC1.
What is the InChIKey of cyclopentyl 3-[1-(2-aminoethyl)piperidin-4-yl]-2-(methylamino)propanoate?
The InChIKey is NYHKOQOFYUEPKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3O2/c1-18-15(16(20)21-14-4-2-3-5-14)12-13-6-9-19(10-7-13)11-8-17/h13-15,18H,2-12,17H2,1H3.
What are the key properties of cyclopentyl 3-[1-(2-aminoethyl)piperidin-4-yl]-2-(methylamino)propanoate?
cyclopentyl 3-[1-(2-aminoethyl)piperidin-4-yl]-2-(methylamino)propanoate has a molecular weight of 297.44 g/mol, XLogP of 1.12, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl 3-[1-(2-aminoethyl)piperidin-4-yl]-2-(methylamino)propanoate is sourced from PubChem (CID 59453704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).