methyl 2-methyl-3-(4-pyrrolidin-1-ylanilino)propanoate

C15H22N2O2 — CID 63179747

IUPACmethyl 2-methyl-3-(4-pyrrolidin-1-ylanilino)propanoate
SMILESCOC(=O)C(C)CNc1ccc(N2CCCC2)cc1
InChIInChI=1S/C15H22N2O2/c1-12(15(18)19-2)11-16-13-5-7-14(8-6-13)17-9-3-4-10-17/h5-8,12,16H,3-4,9-11H2,1-2H3
InChIKeyZSTAIJPXKWFBSJ-UHFFFAOYSA-N
MW262.35 g/mol
LogP2.51
Rot. Bonds5

About methyl 2-methyl-3-(4-pyrrolidin-1-ylanilino)propanoate

methyl 2-methyl-3-(4-pyrrolidin-1-ylanilino)propanoate (PubChem CID 63179747) has the molecular formula C15H22N2O2 and a molecular weight of 262.35 g/mol. Its IUPAC name is methyl 2-methyl-3-(4-pyrrolidin-1-ylanilino)propanoate.

Molecular Properties

Compound Namemethyl 2-methyl-3-(4-pyrrolidin-1-ylanilino)propanoate
PubChem CID63179747
Molecular FormulaC15H22N2O2
Molecular Weight262.35 g/mol
Exact Mass262.17
IUPAC Namemethyl 2-methyl-3-(4-pyrrolidin-1-ylanilino)propanoate
SMILESCOC(=O)C(C)CNc1ccc(N2CCCC2)cc1
InChIInChI=1S/C15H22N2O2/c1-12(15(18)19-2)11-16-13-5-7-14(8-6-13)17-9-3-4-10-17/h5-8,12,16H,3-4,9-11H2,1-2H3
InChIKeyZSTAIJPXKWFBSJ-UHFFFAOYSA-N
XLogP2.51
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

methyl 2-methyl-3-(4-piperidin-1-ylanilino)propanoate
CID 63179793
1-(4-pyrrolidin-1-ylanilino)propan-2-ol
CID 63179506
1-(4-piperidin-1-ylanilino)propan-2-ol
CID 63179403
1-methoxy-3-(4-piperidin-1-ylanilino)propan-2-ol
CID 63929256
N-(2-methylbutyl)-4-pyrrolidin-1-ylaniline
CID 43732150
1-propan-2-yloxy-3-(4-pyrrolidin-1-ylanilino)propan-2-ol
CID 63179695
3-chloro-2-methyl-N-(4-pyrrolidin-1-ylphenyl)propanamide
CID 62727759
2-(4-pyrrolidin-1-ylanilino)acetamide
CID 60674358
N-(2-methylpropyl)-2-(4-piperidin-1-ylanilino)acetamide
CID 60647120
methyl 2-[(4-pyrrolidin-1-ylphenyl)methylamino]propanoate
CID 60781924
methyl 4-[3-(4-pyrrolidin-1-ylanilino)propanoylamino]benzoate
CID 109041473
methyl 4-[[3-oxo-3-(4-piperidin-1-ylanilino)propyl]amino]benzoate
CID 109041517

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-3-(4-pyrrolidin-1-ylanilino)propanoate?
The IUPAC name of methyl 2-methyl-3-(4-pyrrolidin-1-ylanilino)propanoate (CID 63179747) is methyl 2-methyl-3-(4-pyrrolidin-1-ylanilino)propanoate.
What is the SMILES notation for methyl 2-methyl-3-(4-pyrrolidin-1-ylanilino)propanoate?
The canonical SMILES for methyl 2-methyl-3-(4-pyrrolidin-1-ylanilino)propanoate is COC(=O)C(C)CNc1ccc(N2CCCC2)cc1.
What is the InChIKey of methyl 2-methyl-3-(4-pyrrolidin-1-ylanilino)propanoate?
The InChIKey is ZSTAIJPXKWFBSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2/c1-12(15(18)19-2)11-16-13-5-7-14(8-6-13)17-9-3-4-10-17/h5-8,12,16H,3-4,9-11H2,1-2H3.
What are the key properties of methyl 2-methyl-3-(4-pyrrolidin-1-ylanilino)propanoate?
methyl 2-methyl-3-(4-pyrrolidin-1-ylanilino)propanoate has a molecular weight of 262.35 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-3-(4-pyrrolidin-1-ylanilino)propanoate is sourced from PubChem (CID 63179747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).