methyl 3-[1-acetyl-5-(3-methylbutylamino)piperidin-3-yl]propanoate

C16H30N2O3 — CID 83995757

IUPACmethyl 3-[1-acetyl-5-(3-methylbutylamino)piperidin-3-yl]propanoate
SMILESCOC(=O)CCC1CC(NCCC(C)C)CN(C(C)=O)C1
InChIInChI=1S/C16H30N2O3/c1-12(2)7-8-17-15-9-14(5-6-16(20)21-4)10-18(11-15)13(3)19/h12,14-15,17H,5-11H2,1-4H3
InChIKeyLQTRORJIJAXSBK-UHFFFAOYSA-N
MW298.43 g/mol
LogP1.81
Rot. Bonds7

About methyl 3-[1-acetyl-5-(3-methylbutylamino)piperidin-3-yl]propanoate

methyl 3-[1-acetyl-5-(3-methylbutylamino)piperidin-3-yl]propanoate (PubChem CID 83995757) has the molecular formula C16H30N2O3 and a molecular weight of 298.43 g/mol. Its IUPAC name is methyl 3-[1-acetyl-5-(3-methylbutylamino)piperidin-3-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[1-acetyl-5-(3-methylbutylamino)piperidin-3-yl]propanoate
PubChem CID83995757
Molecular FormulaC16H30N2O3
Molecular Weight298.43 g/mol
Exact Mass298.23
IUPAC Namemethyl 3-[1-acetyl-5-(3-methylbutylamino)piperidin-3-yl]propanoate
SMILESCOC(=O)CCC1CC(NCCC(C)C)CN(C(C)=O)C1
InChIInChI=1S/C16H30N2O3/c1-12(2)7-8-17-15-9-14(5-6-16(20)21-4)10-18(11-15)13(3)19/h12,14-15,17H,5-11H2,1-4H3
InChIKeyLQTRORJIJAXSBK-UHFFFAOYSA-N
XLogP1.81
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.43
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[1-acetyl-5-(ethylamino)piperidin-3-yl]propanoate
CID 83990367
methyl 3-[1-ethyl-5-(3-methylbutylamino)piperidin-3-yl]propanoate
CID 83995572
methyl 3-[1-acetyl-5-(2,2,2-trifluoroethylamino)piperidin-3-yl]propanoate
CID 83992296
methyl 3-[1-acetyl-5-(cyclopentylamino)piperidin-3-yl]propanoate
CID 83999906
methyl 2-[1-acetyl-5-(2-methylpropylamino)piperidin-3-yl]acetate
CID 83994370
methyl 3-[1-acetyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]propanoate
CID 112544479
methyl 3-(2,2-dimethylpropyl)-5-(3-methylbutylamino)piperidine-1-carboxylate
CID 83995695
3-[1-methyl-5-(3-methylbutylamino)piperidin-3-yl]propanoic acid
CID 83995532
3-[1-acetyl-5-(cyclohexylmethylamino)piperidin-3-yl]propanoic acid
CID 83998522
1-[3-(3-methylbutylamino)-5-phenylpiperidin-1-yl]ethanone
CID 83995765
methyl 2-[1-acetyl-5-(methylamino)piperidin-3-yl]acetate
CID 83989738
3-[1-acetyl-5-(2,2-dimethylpropylamino)piperidin-3-yl]propanoic acid
CID 83995064

Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-acetyl-5-(3-methylbutylamino)piperidin-3-yl]propanoate?
The IUPAC name of methyl 3-[1-acetyl-5-(3-methylbutylamino)piperidin-3-yl]propanoate (CID 83995757) is methyl 3-[1-acetyl-5-(3-methylbutylamino)piperidin-3-yl]propanoate.
What is the SMILES notation for methyl 3-[1-acetyl-5-(3-methylbutylamino)piperidin-3-yl]propanoate?
The canonical SMILES for methyl 3-[1-acetyl-5-(3-methylbutylamino)piperidin-3-yl]propanoate is COC(=O)CCC1CC(NCCC(C)C)CN(C(C)=O)C1.
What is the InChIKey of methyl 3-[1-acetyl-5-(3-methylbutylamino)piperidin-3-yl]propanoate?
The InChIKey is LQTRORJIJAXSBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2O3/c1-12(2)7-8-17-15-9-14(5-6-16(20)21-4)10-18(11-15)13(3)19/h12,14-15,17H,5-11H2,1-4H3.
What are the key properties of methyl 3-[1-acetyl-5-(3-methylbutylamino)piperidin-3-yl]propanoate?
methyl 3-[1-acetyl-5-(3-methylbutylamino)piperidin-3-yl]propanoate has a molecular weight of 298.43 g/mol, XLogP of 1.81, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-acetyl-5-(3-methylbutylamino)piperidin-3-yl]propanoate is sourced from PubChem (CID 83995757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).