methyl 4-[3-(3-aminopiperidin-1-yl)-3-oxopropyl]benzoate

C16H22N2O3 — CID 167311588

IUPACmethyl 4-[3-(3-aminopiperidin-1-yl)-3-oxopropyl]benzoate
SMILESCOC(=O)c1ccc(CCC(=O)N2CCCC(N)C2)cc1
InChIInChI=1S/C16H22N2O3/c1-21-16(20)13-7-4-12(5-8-13)6-9-15(19)18-10-2-3-14(17)11-18/h4-5,7-8,14H,2-3,6,9-11,17H2,1H3
InChIKeyWKQXPDRPRRUYMD-UHFFFAOYSA-N
MW290.36 g/mol
LogP1.36
Rot. Bonds4

About methyl 4-[3-(3-aminopiperidin-1-yl)-3-oxopropyl]benzoate

methyl 4-[3-(3-aminopiperidin-1-yl)-3-oxopropyl]benzoate (PubChem CID 167311588) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is methyl 4-[3-(3-aminopiperidin-1-yl)-3-oxopropyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-(3-aminopiperidin-1-yl)-3-oxopropyl]benzoate
PubChem CID167311588
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Namemethyl 4-[3-(3-aminopiperidin-1-yl)-3-oxopropyl]benzoate
SMILESCOC(=O)c1ccc(CCC(=O)N2CCCC(N)C2)cc1
InChIInChI=1S/C16H22N2O3/c1-21-16(20)13-7-4-12(5-8-13)6-9-15(19)18-10-2-3-14(17)11-18/h4-5,7-8,14H,2-3,6,9-11,17H2,1H3
InChIKeyWKQXPDRPRRUYMD-UHFFFAOYSA-N
XLogP1.36
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-aminopiperidin-1-yl)-3-(4-ethylphenyl)propan-1-one
CID 115277223
methyl 4-[3-[(3S)-3-(ethylcarbamoyl)piperidin-1-yl]-3-oxopropyl]benzoate
CID 95235975
methyl 4-[3-[4-(aminomethyl)piperidin-1-yl]-3-oxopropyl]benzoate;hydrochloride
CID 167311591
1-(3-aminopiperidin-1-yl)-3-(3-fluoro-4-methoxyphenyl)propan-1-one
CID 119377862
1-(3-aminopiperidin-1-yl)-3-(3,5-dimethoxyphenyl)propan-1-one;hydrochloride
CID 119378404
1-[(3S)-3-aminopiperidin-1-yl]-3-(3-methoxyphenyl)propan-1-one
CID 124628214
1-[(3S)-3-aminopyrrolidin-1-yl]-3-(4-methoxyphenyl)propan-1-one;hydrochloride
CID 119934448
1-(3-aminopiperidin-1-yl)-4-(4-methylphenyl)butan-1-one
CID 115277247
1-(3-aminopiperidin-1-yl)-3-(3-fluoro-4-methoxyphenyl)propan-1-one;hydrochloride
CID 119377861
1-(3-aminopiperidin-1-yl)-4-(4-pentylphenyl)butane-1,4-dione;hydrochloride
CID 119380450
1-(3-aminopyrrolidin-1-yl)-3-(4-methylphenyl)propan-1-one;hydrochloride
CID 119482522
methyl 4-[3-(2-ethylmorpholin-4-yl)-3-oxopropyl]benzoate
CID 56785300

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(3-aminopiperidin-1-yl)-3-oxopropyl]benzoate?
The IUPAC name of methyl 4-[3-(3-aminopiperidin-1-yl)-3-oxopropyl]benzoate (CID 167311588) is methyl 4-[3-(3-aminopiperidin-1-yl)-3-oxopropyl]benzoate.
What is the SMILES notation for methyl 4-[3-(3-aminopiperidin-1-yl)-3-oxopropyl]benzoate?
The canonical SMILES for methyl 4-[3-(3-aminopiperidin-1-yl)-3-oxopropyl]benzoate is COC(=O)c1ccc(CCC(=O)N2CCCC(N)C2)cc1.
What is the InChIKey of methyl 4-[3-(3-aminopiperidin-1-yl)-3-oxopropyl]benzoate?
The InChIKey is WKQXPDRPRRUYMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-21-16(20)13-7-4-12(5-8-13)6-9-15(19)18-10-2-3-14(17)11-18/h4-5,7-8,14H,2-3,6,9-11,17H2,1H3.
What are the key properties of methyl 4-[3-(3-aminopiperidin-1-yl)-3-oxopropyl]benzoate?
methyl 4-[3-(3-aminopiperidin-1-yl)-3-oxopropyl]benzoate has a molecular weight of 290.36 g/mol, XLogP of 1.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(3-aminopiperidin-1-yl)-3-oxopropyl]benzoate is sourced from PubChem (CID 167311588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).