methyl 1-[3-(3-aminophenyl)propanoyl]piperidine-3-carboxylate

C16H22N2O3 — CID 115533094

IUPACmethyl 1-[3-(3-aminophenyl)propanoyl]piperidine-3-carboxylate
SMILESCOC(=O)C1CCCN(C(=O)CCc2cccc(N)c2)C1
InChIInChI=1S/C16H22N2O3/c1-21-16(20)13-5-3-9-18(11-13)15(19)8-7-12-4-2-6-14(17)10-12/h2,4,6,10,13H,3,5,7-9,11,17H2,1H3
InChIKeyXACZECAUATZCAA-UHFFFAOYSA-N
MW290.36 g/mol
LogP1.61
Rot. Bonds4

About methyl 1-[3-(3-aminophenyl)propanoyl]piperidine-3-carboxylate

methyl 1-[3-(3-aminophenyl)propanoyl]piperidine-3-carboxylate (PubChem CID 115533094) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is methyl 1-[3-(3-aminophenyl)propanoyl]piperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[3-(3-aminophenyl)propanoyl]piperidine-3-carboxylate
PubChem CID115533094
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Namemethyl 1-[3-(3-aminophenyl)propanoyl]piperidine-3-carboxylate
SMILESCOC(=O)C1CCCN(C(=O)CCc2cccc(N)c2)C1
InChIInChI=1S/C16H22N2O3/c1-21-16(20)13-5-3-9-18(11-13)15(19)8-7-12-4-2-6-14(17)10-12/h2,4,6,10,13H,3,5,7-9,11,17H2,1H3
InChIKeyXACZECAUATZCAA-UHFFFAOYSA-N
XLogP1.61
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 ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

methyl 1-[3-(4-methylphenyl)propanoyl]piperidine-3-carboxylate
CID 78919193
methyl 1-[3-(3-aminophenyl)propanoyl]pyrrolidine-2-carboxylate
CID 80704732
ethyl (3S)-1-[3-(3,4-dimethoxyphenyl)propanoyl]piperidine-3-carboxylate
CID 94014542
methyl 1-[2-(3-fluorophenyl)acetyl]piperidine-3-carboxylate
CID 78919144
3-(3-aminophenyl)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]propan-1-one
CID 112623821
3-(3-aminophenyl)-1-(4-hydroxypiperidin-1-yl)propan-1-one
CID 43309005
methyl 1-(2-benzylsulfanylacetyl)piperidine-3-carboxylate
CID 78918834
1-[(3S)-3-aminopiperidin-1-yl]-3-(3-methoxyphenyl)propan-1-one
CID 124628214
3-(3-aminophenyl)-1-(4-propan-2-ylpiperidin-1-yl)propan-1-one
CID 103495477
1-[3-[3-(methylcarbamoyl)phenyl]propanoyl]piperidine-3-carboxylic acid
CID 120512559
3-(3-aminophenyl)-1-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propan-1-one
CID 66369331
3-(3-aminophenyl)-1-[2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
CID 61409448

Frequently Asked Questions

What is the IUPAC name of methyl 1-[3-(3-aminophenyl)propanoyl]piperidine-3-carboxylate?
The IUPAC name of methyl 1-[3-(3-aminophenyl)propanoyl]piperidine-3-carboxylate (CID 115533094) is methyl 1-[3-(3-aminophenyl)propanoyl]piperidine-3-carboxylate.
What is the SMILES notation for methyl 1-[3-(3-aminophenyl)propanoyl]piperidine-3-carboxylate?
The canonical SMILES for methyl 1-[3-(3-aminophenyl)propanoyl]piperidine-3-carboxylate is COC(=O)C1CCCN(C(=O)CCc2cccc(N)c2)C1.
What is the InChIKey of methyl 1-[3-(3-aminophenyl)propanoyl]piperidine-3-carboxylate?
The InChIKey is XACZECAUATZCAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-21-16(20)13-5-3-9-18(11-13)15(19)8-7-12-4-2-6-14(17)10-12/h2,4,6,10,13H,3,5,7-9,11,17H2,1H3.
What are the key properties of methyl 1-[3-(3-aminophenyl)propanoyl]piperidine-3-carboxylate?
methyl 1-[3-(3-aminophenyl)propanoyl]piperidine-3-carboxylate has a molecular weight of 290.36 g/mol, XLogP of 1.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[3-(3-aminophenyl)propanoyl]piperidine-3-carboxylate is sourced from PubChem (CID 115533094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).